ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate

C30H23N5O3 — CID 50905152

IUPACethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C30H23N5O3/c1-3-38-30(37)27-25(19-34(32-27)22-16-14-20(2)15-17-22)29(36)26-24(18-31)28(21-10-6-4-7-11-21)35(33-26)23-12-8-5-9-13-23/h4-17,19H,3H2,1-2H3
InChIKeyFAZYUGQIKLHBTH-UHFFFAOYSA-N
MW501.55 g/mol
LogP5.31
Rot. Bonds7

About ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate

ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate (PubChem CID 50905152) has the molecular formula C30H23N5O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate
PubChem CID50905152
Molecular FormulaC30H23N5O3
Molecular Weight501.55 g/mol
Exact Mass501.18
IUPAC Nameethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C30H23N5O3/c1-3-38-30(37)27-25(19-34(32-27)22-16-14-20(2)15-17-22)29(36)26-24(18-31)28(21-10-6-4-7-11-21)35(33-26)23-12-8-5-9-13-23/h4-17,19H,3H2,1-2H3
InChIKeyFAZYUGQIKLHBTH-UHFFFAOYSA-N
XLogP5.31
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate (CID 50905152) is ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C#N.
What is the InChIKey of ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is FAZYUGQIKLHBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O3/c1-3-38-30(37)27-25(19-34(32-27)22-16-14-20(2)15-17-22)29(36)26-24(18-31)28(21-10-6-4-7-11-21)35(33-26)23-12-8-5-9-13-23/h4-17,19H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 501.55 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 50905152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).