1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide

C33H21ClN6O2 — CID 50905391

IUPAC1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide
SMILESN#Cc1c(C(=O)c2cn(-c3ccc(Cl)cc3)nc2C(=O)Nc2ccccc2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H21ClN6O2/c34-23-16-18-25(19-17-23)39-21-28(30(37-39)33(42)36-24-12-6-2-7-13-24)32(41)29-27(20-35)31(22-10-4-1-5-11-22)40(38-29)26-14-8-3-9-15-26/h1-19,21H,(H,36,42)
InChIKeyVAYHFUFGVBVFMY-UHFFFAOYSA-N
MW569.02 g/mol
LogP6.73
Rot. Bonds7

About 1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide

1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide (PubChem CID 50905391) has the molecular formula C33H21ClN6O2 and a molecular weight of 569.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide
PubChem CID50905391
Molecular FormulaC33H21ClN6O2
Molecular Weight569.02 g/mol
Exact Mass568.14
IUPAC Name1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide
SMILESN#Cc1c(C(=O)c2cn(-c3ccc(Cl)cc3)nc2C(=O)Nc2ccccc2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H21ClN6O2/c34-23-16-18-25(19-17-23)39-21-28(30(37-39)33(42)36-24-12-6-2-7-13-24)32(41)29-27(20-35)31(22-10-4-1-5-11-22)40(38-29)26-14-8-3-9-15-26/h1-19,21H,(H,36,42)
InChIKeyVAYHFUFGVBVFMY-UHFFFAOYSA-N
XLogP6.73
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.02
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide (CID 50905391) is 1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide is N#Cc1c(C(=O)c2cn(-c3ccc(Cl)cc3)nc2C(=O)Nc2ccccc2)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide?
The InChIKey is VAYHFUFGVBVFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21ClN6O2/c34-23-16-18-25(19-17-23)39-21-28(30(37-39)33(42)36-24-12-6-2-7-13-24)32(41)29-27(20-35)31(22-10-4-1-5-11-22)40(38-29)26-14-8-3-9-15-26/h1-19,21H,(H,36,42).
What are the key properties of 1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide?
1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide has a molecular weight of 569.02 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(4-cyano-1,5-diphenylpyrazole-3-carbonyl)-N-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 50905391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).