4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide

C35H28N4O2 — CID 127041397

IUPAC4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide
SMILESCc1ccc(-n2cc(C(=O)c3c(C)[nH]c(-c4ccccc4)c3-c3ccccc3)c(C(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C35H28N4O2/c1-23-18-20-28(21-19-23)39-22-29(33(38-39)35(41)37-27-16-10-5-11-17-27)34(40)30-24(2)36-32(26-14-8-4-9-15-26)31(30)25-12-6-3-7-13-25/h3-22,36H,1-2H3,(H,37,41)
InChIKeyVQCXKJKPMSUSQU-UHFFFAOYSA-N
MW536.64 g/mol
LogP7.63
Rot. Bonds7

About 4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide

4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide (PubChem CID 127041397) has the molecular formula C35H28N4O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide
PubChem CID127041397
Molecular FormulaC35H28N4O2
Molecular Weight536.64 g/mol
Exact Mass536.22
IUPAC Name4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide
SMILESCc1ccc(-n2cc(C(=O)c3c(C)[nH]c(-c4ccccc4)c3-c3ccccc3)c(C(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C35H28N4O2/c1-23-18-20-28(21-19-23)39-22-29(33(38-39)35(41)37-27-16-10-5-11-17-27)34(40)30-24(2)36-32(26-14-8-4-9-15-26)31(30)25-12-6-3-7-13-25/h3-22,36H,1-2H3,(H,37,41)
InChIKeyVQCXKJKPMSUSQU-UHFFFAOYSA-N
XLogP7.63
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide?
The IUPAC name of 4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide (CID 127041397) is 4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide?
The canonical SMILES for 4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide is Cc1ccc(-n2cc(C(=O)c3c(C)[nH]c(-c4ccccc4)c3-c3ccccc3)c(C(=O)Nc3ccccc3)n2)cc1.
What is the InChIKey of 4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide?
The InChIKey is VQCXKJKPMSUSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O2/c1-23-18-20-28(21-19-23)39-22-29(33(38-39)35(41)37-27-16-10-5-11-17-27)34(40)30-24(2)36-32(26-14-8-4-9-15-26)31(30)25-12-6-3-7-13-25/h3-22,36H,1-2H3,(H,37,41).
What are the key properties of 4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide?
4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)-N-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 127041397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).