1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone

C29H22ClN3O2 — CID 127038362

IUPAC1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H22ClN3O2/c1-18-25(26(20-9-5-3-6-10-20)28(31-18)21-11-7-4-8-12-21)29(35)24-17-33(32-27(24)19(2)34)23-15-13-22(30)14-16-23/h3-17,31H,1-2H3
InChIKeyKVFDSGCJLHAQKA-UHFFFAOYSA-N
MW479.97 g/mol
LogP6.93
Rot. Bonds6

About 1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone

1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone (PubChem CID 127038362) has the molecular formula C29H22ClN3O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone
PubChem CID127038362
Molecular FormulaC29H22ClN3O2
Molecular Weight479.97 g/mol
Exact Mass479.14
IUPAC Name1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H22ClN3O2/c1-18-25(26(20-9-5-3-6-10-20)28(31-18)21-11-7-4-8-12-21)29(35)24-17-33(32-27(24)19(2)34)23-15-13-22(30)14-16-23/h3-17,31H,1-2H3
InChIKeyKVFDSGCJLHAQKA-UHFFFAOYSA-N
XLogP6.93
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone (CID 127038362) is 1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone?
The InChIKey is KVFDSGCJLHAQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O2/c1-18-25(26(20-9-5-3-6-10-20)28(31-18)21-11-7-4-8-12-21)29(35)24-17-33(32-27(24)19(2)34)23-15-13-22(30)14-16-23/h3-17,31H,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone?
1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone has a molecular weight of 479.97 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 127038362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).