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

C30H25N3O2 — CID 127038361

IUPAC1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H25N3O2/c1-19-14-16-24(17-15-19)33-18-25(28(32-33)21(3)34)30(35)26-20(2)31-29(23-12-8-5-9-13-23)27(26)22-10-6-4-7-11-22/h4-18,31H,1-3H3
InChIKeyOFQHAXNPHZJUNM-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.58
Rot. Bonds6

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

1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone (PubChem CID 127038361) has the molecular formula C30H25N3O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone
PubChem CID127038361
Molecular FormulaC30H25N3O2
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC Name1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H25N3O2/c1-19-14-16-24(17-15-19)33-18-25(28(32-33)21(3)34)30(35)26-20(2)31-29(23-12-8-5-9-13-23)27(26)22-10-6-4-7-11-22/h4-18,31H,1-3H3
InChIKeyOFQHAXNPHZJUNM-UHFFFAOYSA-N
XLogP6.58
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone (CID 127038361) is 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone?
The InChIKey is OFQHAXNPHZJUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2/c1-19-14-16-24(17-15-19)33-18-25(28(32-33)21(3)34)30(35)26-20(2)31-29(23-12-8-5-9-13-23)27(26)22-10-6-4-7-11-22/h4-18,31H,1-3H3.
What are the key properties of 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone?
1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone has a molecular weight of 459.55 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-(4-methylphenyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 127038361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).