3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one

C20H17ClN2O — CID 123446408

IUPAC3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2cc(-c3ccc(Cl)cc3)n[nH]2)cc1C
InChIInChI=1S/C20H17ClN2O/c1-13-3-4-16(11-14(13)2)20(24)10-9-18-12-19(23-22-18)15-5-7-17(21)8-6-15/h3-12H,1-2H3,(H,22,23)
InChIKeyYKMHSCXLJZVBBG-UHFFFAOYSA-N
MW336.82 g/mol
LogP5.24
Rot. Bonds4

About 3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one

3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one (PubChem CID 123446408) has the molecular formula C20H17ClN2O and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one
PubChem CID123446408
Molecular FormulaC20H17ClN2O
Molecular Weight336.82 g/mol
Exact Mass336.10
IUPAC Name3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2cc(-c3ccc(Cl)cc3)n[nH]2)cc1C
InChIInChI=1S/C20H17ClN2O/c1-13-3-4-16(11-14(13)2)20(24)10-9-18-12-19(23-22-18)15-5-7-17(21)8-6-15/h3-12H,1-2H3,(H,22,23)
InChIKeyYKMHSCXLJZVBBG-UHFFFAOYSA-N
XLogP5.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.82
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 122414135
(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414209
(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414119
[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium
CID 144798856
1-(3-chloro-4-nitrophenyl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 154075258
(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one
CID 122414123
(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one
CID 122414170
ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 144798833
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123242993
1-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123998210
1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 154075255
3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 123340049

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of 3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one (CID 123446408) is 3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=Cc2cc(-c3ccc(Cl)cc3)n[nH]2)cc1C.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The InChIKey is YKMHSCXLJZVBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O/c1-13-3-4-16(11-14(13)2)20(24)10-9-18-12-19(23-22-18)15-5-7-17(21)8-6-15/h3-12H,1-2H3,(H,22,23).
What are the key properties of 3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one?
3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one has a molecular weight of 336.82 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 123446408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).