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CAS No.: | 99347-10-1 |
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Name: | ETHYL N-[(5-AMINO-1-PHENYL-1H-PYRAZOL-4-YL)CARBONYL]ETHANEHYDRAZONOATE |
Molecular Structure: | |
Formula: | C14H17N5O2 |
Molecular Weight: | 287.321 |
Synonyms: | ZINC02585583; |
Density: | 1.27 g/cm3 |
Melting Point: | 146-148 °C |
PSA: | 94.53000 |
LogP: | 2.52630 |
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The 1H-Pyrazole-4-carboxylicacid, 5-amino-1-phenyl-, 2-(1-ethoxyethylidene)hydrazide, with the CAS registry number 99347-10-1, is also known as ZINC02585583. This chemical's molecular formula is C14H17N5O2 and molecular weight is 287.138225. Its IUPAC name is called ethyl (1Z)-N-(5-amino-1-phenylpyrazole-4-carbonyl)ethanehydrazonate.
Physical properties of 1H-Pyrazole-4-carboxylicacid, 5-amino-1-phenyl-, 2-(1-ethoxyethylidene)hydrazide: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.96; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 104.04; (6)ACD/BCF (pH 7.4): 103.93; (7)ACD/KOC (pH 5.5): 967.22; (8)ACD/KOC (pH 7.4): 966.19; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.619; (13)Molar Refractivity: 78.87 cm3; (14)Molar Volume: 224.7 cm3; (15)Surface Tension: 49.3 dyne/cm; (16)Density: 1.27 g/cm3.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=NNC(=O)C1=C(N(N=C1)C2=CC=CC=C2)N)C
(2)Isomeric SMILES: CCO/C(=N\NC(=O)C1=C(N(N=C1)C2=CC=CC=C2)N)/C
(3)InChI: InChI=1S/C14H17N5O2/c1-3-21-10(2)17-18-14(20)12-9-16-19(13(12)15)11-7-5-4-6-8-11/h4-9H,3,15H2,1-2H3,(H,18,20)/b17-10-
(4)InChIKey: LCGQSAQHSIXDBZ-YVLHZVERSA-N