Basic information
- Name:
1H-Pyrazole-5-carboxylicacid, 1-methyl-4-nitro-3-propyl-
- Superlist Name:
- 1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxylic acid
- CAS No.:
139756-00-6
- Molecular Structure:
- Formula:
- C8H11N3O4
- Molecular Weight:
- 213.19
- Synonyms:
- 1-Methyl-4-nitro-3-propylpyrazole-5-carboxylic acid;
- Density:
- 1.454 g/cm3
- Boiling Point:
- 392.688 °C at 760 mmHg
- Flash Point:
- 191.291 °C
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Specification
This chemical is an organic compound with the formula C8H11N3O4. The systematic name of this chemical is 1-methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxylic acid. With the CAS registry number 139756-00-6, it is also named as 1H-pyrazole-5-carboxylic acid, 1-methyl-4-nitro-3-propyl-. In addition, the molecular weight is 213.19.
The other characteristics of 1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxylic acid can be summarized as: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.91; (4)ACD/LogD (pH 7.4): -2.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 89.94 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 50.86 cm3; (15)Molar Volume: 146.5 cm3; (16)Polarizability: 20.16×10-24 cm3; (17)Surface Tension: 57.7 dyne/cm; (18)Density: 1.45 g/cm3; (19)Flash Point: 191.3 °C; (20)Enthalpy of Vaporization: 67.76 kJ/mol; (21)Boiling Point: 392.7 °C at 760 mmHg; (22)Vapour Pressure: 7.17E-07 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1c([N+]([O-])=O)c(nn1C)CCC
2. InChI:InChI=1/C8H11N3O4/c1-3-4-5-6(11(14)15)7(8(12)13)10(2)9-5/h3-4H2,1-2H3,(H,12,13)
3. InChIKey:GFORSNBMYCLGIE-UHFFFAOYAG
4. Std. InChI:InChI=1S/C8H11N3O4/c1-3-4-5-6(11(14)15)7(8(12)13)10(2)9-5/h3-4H2,1-2H3,(H,12,13)
5. Std. InChIKey:GFORSNBMYCLGIE-UHFFFAOYSA-N
