(4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone

C29H22N2O — CID 15197844

IUPAC(4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone
SMILESCc1ccc(C(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H22N2O/c1-21-17-19-24(20-18-21)29(32)26-27(22-11-5-2-6-12-22)30-31(25-15-9-4-10-16-25)28(26)23-13-7-3-8-14-23/h2-20H,1H3
InChIKeyYCRRBUHWTRFNPZ-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.75
Rot. Bonds5

About (4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone

(4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone (PubChem CID 15197844) has the molecular formula C29H22N2O and a molecular weight of 414.51 g/mol. Its IUPAC name is (4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone
PubChem CID15197844
Molecular FormulaC29H22N2O
Molecular Weight414.51 g/mol
Exact Mass414.17
IUPAC Name(4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone
SMILESCc1ccc(C(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H22N2O/c1-21-17-19-24(20-18-21)29(32)26-27(22-11-5-2-6-12-22)30-31(25-15-9-4-10-16-25)28(26)23-13-7-3-8-14-23/h2-20H,1H3
InChIKeyYCRRBUHWTRFNPZ-UHFFFAOYSA-N
XLogP6.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3816890
(4-methoxyphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone
CID 10884492
1-(4-chlorophenyl)-3-(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 4988708
1-(4-methylphenyl)-5-phenyl-3-pyridin-4-ylpyrazole-4-carboxylic acid
CID 3831748
1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3859853
5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
CID 673680
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
5-methyl-1,3-diphenylpyrazole-4-carboxylate
CID 4739263
4-(4-methylphenyl)selanyl-1,3,5-triphenylpyrazole
CID 146162067
1-[3-[2-(3-methylphenyl)phenyl]-1,5-diphenylpyrazol-4-yl]ethanone
CID 20821442
phenyl-(1,4,5-triphenylpyrazol-3-yl)methanone
CID 59163086
N,5-dimethyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473549

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone?
The IUPAC name of (4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone (CID 15197844) is (4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone is Cc1ccc(C(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone?
The InChIKey is YCRRBUHWTRFNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O/c1-21-17-19-24(20-18-21)29(32)26-27(22-11-5-2-6-12-22)30-31(25-15-9-4-10-16-25)28(26)23-13-7-3-8-14-23/h2-20H,1H3.
What are the key properties of (4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone?
(4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone has a molecular weight of 414.51 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone is sourced from PubChem (CID 15197844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).