Basic information
- Name:
1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid ethyl ester
- CAS No.:
133261-07-1
- Molecular Structure:
- Formula:
- C10H16N2O2
- Molecular Weight:
- 196.25
- Synonyms:
- Ethyl 3-propyl-1H-pyrazole-5-carboxylate;
- Density:
- 1.08 g/cm3
- Boiling Point:
- 302.042 °C at 760 mmHg
- Flash Point:
- 136.47 °C
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Specification
The IUPAC name of 1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid ethyl ester is Ethyl 1-methyl-3-propyl-1H-pyrazole-5-carboxylate. With the CAS registry number 133261-07-1, it is also named as 1H-Pyrazole-5-carboxylic acid, 1-methyl-3-propyl-, ethyl ester. In addition, its molecular formula is C10H16N2O2 and its molecular weight is 196.25.
The other characteristics of 1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid ethyl ester can be summarized as: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)H bond acceptors: 4; (4)H bond donors: 0; (5)Freely Rotating Bonds: 5; (6)Polar Surface Area: 44.12 Å2; (7)Index of Refraction: 1.515; (8)Molar Refractivity: 54.776 cm3; (9)Molar Volume: 181.72 cm3; (10)Polarizability: 21.715×10-24cm3; (11)Surface Tension: 34.942 dyne/cm; (12)Density: 1.08 g/cm3; (13)Flash Point: 136.47 °C; (14)Enthalpy of Vaporization: 54.223 kJ/mol; (15)Boiling Point: 302.042 °C at 760 mmHg; (16)Vapour Pressure: 0.001 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OCC)c1cc(nn1C)CCC
(2)InChI:InChI=1/C10H16N2O2/c1-4-6-8-7-9(12(3)11-8)10(13)14-5-2/h7H,4-6H2,1-3H3
(3)InChIKey:ZPSRHLWRTVNGSM-UHFFFAOYAK
(4)Std. InChI:InChI=1S/C10H16N2O2/c1-4-6-8-7-9(12(3)11-8)10(13)14-5-2/h7H,4-6H2,1-3H3
(5)Std. InChIKey:ZPSRHLWRTVNGSM-UHFFFAOYSA-N
