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

C34H25ClN4O2 — CID 127041398

IUPAC1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide
SMILESCc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1cn(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccccc1
InChIInChI=1S/C34H25ClN4O2/c1-22-29(30(23-11-5-2-6-12-23)31(36-22)24-13-7-3-8-14-24)33(40)28-21-39(27-19-17-25(35)18-20-27)38-32(28)34(41)37-26-15-9-4-10-16-26/h2-21,36H,1H3,(H,37,41)
InChIKeyPRSAJUGSNSUBMQ-UHFFFAOYSA-N
MW557.05 g/mol
LogP7.98
Rot. Bonds7

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

1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide (PubChem CID 127041398) has the molecular formula C34H25ClN4O2 and a molecular weight of 557.05 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide
PubChem CID127041398
Molecular FormulaC34H25ClN4O2
Molecular Weight557.05 g/mol
Exact Mass556.17
IUPAC Name1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide
SMILESCc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1cn(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccccc1
InChIInChI=1S/C34H25ClN4O2/c1-22-29(30(23-11-5-2-6-12-23)31(36-22)24-13-7-3-8-14-24)33(40)28-21-39(27-19-17-25(35)18-20-27)38-32(28)34(41)37-26-15-9-4-10-16-26/h2-21,36H,1H3,(H,37,41)
InChIKeyPRSAJUGSNSUBMQ-UHFFFAOYSA-N
XLogP7.98
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide (CID 127041398) is 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide is Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1cn(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide?
The InChIKey is PRSAJUGSNSUBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25ClN4O2/c1-22-29(30(23-11-5-2-6-12-23)31(36-22)24-13-7-3-8-14-24)33(40)28-21-39(27-19-17-25(35)18-20-27)38-32(28)34(41)37-26-15-9-4-10-16-26/h2-21,36H,1H3,(H,37,41).
What are the key properties of 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide?
1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide has a molecular weight of 557.05 g/mol, XLogP of 7.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-N-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 127041398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).