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

C29H23N3O2 — CID 127039804

IUPAC1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H23N3O2/c1-19-25(26(21-12-6-3-7-13-21)28(30-19)22-14-8-4-9-15-22)29(34)24-18-32(31-27(24)20(2)33)23-16-10-5-11-17-23/h3-18,30H,1-2H3
InChIKeyGYXVNTAYSSWZCJ-UHFFFAOYSA-N
MW445.52 g/mol
LogP6.28
Rot. Bonds6

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

1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-phenylpyrazol-3-yl]ethanone (PubChem CID 127039804) has the molecular formula C29H23N3O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-phenylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-phenylpyrazol-3-yl]ethanone
PubChem CID127039804
Molecular FormulaC29H23N3O2
Molecular Weight445.52 g/mol
Exact Mass445.18
IUPAC Name1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H23N3O2/c1-19-25(26(21-12-6-3-7-13-21)28(30-19)22-14-8-4-9-15-22)29(34)24-18-32(31-27(24)20(2)33)23-16-10-5-11-17-23/h3-18,30H,1-2H3
InChIKeyGYXVNTAYSSWZCJ-UHFFFAOYSA-N
XLogP6.28
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.28
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-phenylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-phenylpyrazol-3-yl]ethanone (CID 127039804) is 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-phenylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-phenylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-phenylpyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccccc2)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-phenylpyrazol-3-yl]ethanone?
The InChIKey is GYXVNTAYSSWZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O2/c1-19-25(26(21-12-6-3-7-13-21)28(30-19)22-14-8-4-9-15-22)29(34)24-18-32(31-27(24)20(2)33)23-16-10-5-11-17-23/h3-18,30H,1-2H3.
What are the key properties of 1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-phenylpyrazol-3-yl]ethanone?
1-[4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)-1-phenylpyrazol-3-yl]ethanone has a molecular weight of 445.52 g/mol, XLogP of 6.28, 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-phenylpyrazol-3-yl]ethanone is sourced from PubChem (CID 127039804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).