4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

C19H15ClN2O2 — CID 139227486

IUPAC4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O2/c1-13-18(17(23)12-9-14-7-10-15(20)11-8-14)19(24)22(21-13)16-5-3-2-4-6-16/h2-12,18H,1H3/b12-9+
InChIKeyZYVVYVCVTRLYKR-FMIVXFBMSA-N
MW338.79 g/mol
LogP3.96
Rot. Bonds4

About 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 139227486) has the molecular formula C19H15ClN2O2 and a molecular weight of 338.79 g/mol. Its IUPAC name is 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID139227486
Molecular FormulaC19H15ClN2O2
Molecular Weight338.79 g/mol
Exact Mass338.08
IUPAC Name4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O2/c1-13-18(17(23)12-9-14-7-10-15(20)11-8-14)19(24)22(21-13)16-5-3-2-4-6-16/h2-12,18H,1H3/b12-9+
InChIKeyZYVVYVCVTRLYKR-FMIVXFBMSA-N
XLogP3.96
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 15787923
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
4-(2,2-diphenylacetyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 86205937
(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one
CID 1380485
4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 177435679
4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 23850513
(E)-3-(4-chlorophenyl)-1-(9H-fluoren-9-yl)prop-2-en-1-one
CID 101015149
4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 11020275
3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268
5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 139227486) is 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is ZYVVYVCVTRLYKR-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H15ClN2O2/c1-13-18(17(23)12-9-14-7-10-15(20)11-8-14)19(24)22(21-13)16-5-3-2-4-6-16/h2-12,18H,1H3/b12-9+.
What are the key properties of 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 338.79 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 139227486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).