(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one

C26H22N2O — CID 118734043

IUPAC(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
SMILESCc1ccc(-c2nn(-c3ccc(C)cc3)cc2/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H22N2O/c1-19-8-12-22(13-9-19)26-23(14-17-25(29)21-6-4-3-5-7-21)18-28(27-26)24-15-10-20(2)11-16-24/h3-18H,1-2H3/b17-14+
InChIKeyVRIVLWAORJIVLC-SAPNQHFASA-N
MW378.48 g/mol
LogP6.05
Rot. Bonds5

About (E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one

(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one (PubChem CID 118734043) has the molecular formula C26H22N2O and a molecular weight of 378.48 g/mol. Its IUPAC name is (E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
PubChem CID118734043
Molecular FormulaC26H22N2O
Molecular Weight378.48 g/mol
Exact Mass378.17
IUPAC Name(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
SMILESCc1ccc(-c2nn(-c3ccc(C)cc3)cc2/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H22N2O/c1-19-8-12-22(13-9-19)26-23(14-17-25(29)21-6-4-3-5-7-21)18-28(27-26)24-15-10-20(2)11-16-24/h3-18H,1-2H3/b17-14+
InChIKeyVRIVLWAORJIVLC-SAPNQHFASA-N
XLogP6.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 56.05
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

3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(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
(E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 170987824
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
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
CID 156597868

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one (CID 118734043) is (E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one is Cc1ccc(-c2nn(-c3ccc(C)cc3)cc2/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one?
The InChIKey is VRIVLWAORJIVLC-SAPNQHFASA-N. The full InChI is InChI=1S/C26H22N2O/c1-19-8-12-22(13-9-19)26-23(14-17-25(29)21-6-4-3-5-7-21)18-28(27-26)24-15-10-20(2)11-16-24/h3-18H,1-2H3/b17-14+.
What are the key properties of (E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one?
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one has a molecular weight of 378.48 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 118734043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).