3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one

C25H20N2O — CID 5064210

IUPAC3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20N2O/c1-19-12-14-21(15-13-19)25-22(16-17-24(28)20-8-4-2-5-9-20)18-27(26-25)23-10-6-3-7-11-23/h2-18H,1H3
InChIKeyPPIHIKDLCHVTQY-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.74
Rot. Bonds5

About 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one

3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one (PubChem CID 5064210) has the molecular formula C25H20N2O and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
PubChem CID5064210
Molecular FormulaC25H20N2O
Molecular Weight364.45 g/mol
Exact Mass364.16
IUPAC Name3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20N2O/c1-19-12-14-21(15-13-19)25-22(16-17-24(28)20-8-4-2-5-9-20)18-27(26-25)23-10-6-3-7-11-23/h2-18H,1H3
InChIKeyPPIHIKDLCHVTQY-UHFFFAOYSA-N
XLogP5.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543200
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854158
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 60590626
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide
CID 5206073
(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 129408430
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one (CID 5064210) is 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one is Cc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one?
The InChIKey is PPIHIKDLCHVTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O/c1-19-12-14-21(15-13-19)25-22(16-17-24(28)20-8-4-2-5-9-20)18-27(26-25)23-10-6-3-7-11-23/h2-18H,1H3.
What are the key properties of 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one?
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one has a molecular weight of 364.45 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 5064210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).