(E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one

C20H16F2N2O — CID 52753952

IUPAC(E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C20H16F2N2O/c1-13-20(14(2)24(23-13)16-6-4-3-5-7-16)19(25)11-9-15-8-10-17(21)18(22)12-15/h3-12H,1-2H3/b11-9+
InChIKeyZOABXVHCPGIFBJ-PKNBQFBNSA-N
MW338.36 g/mol
LogP4.66
Rot. Bonds4

About (E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 52753952) has the molecular formula C20H16F2N2O and a molecular weight of 338.36 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID52753952
Molecular FormulaC20H16F2N2O
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C20H16F2N2O/c1-13-20(14(2)24(23-13)16-6-4-3-5-7-16)19(25)11-9-15-8-10-17(21)18(22)12-15/h3-12H,1-2H3/b11-9+
InChIKeyZOABXVHCPGIFBJ-PKNBQFBNSA-N
XLogP4.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)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)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 52753947
N-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 47824633
3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47824624
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 47824634
methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate
CID 52753953
N-(3,4-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26245099
N-(2,5-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26244719
3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 75269388
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 19331528
5-fluoro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 121222038
N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 139005653
N-(2-aminoethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119382148

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 52753952) is (E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccc(F)c(F)c1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is ZOABXVHCPGIFBJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H16F2N2O/c1-13-20(14(2)24(23-13)16-6-4-3-5-7-16)19(25)11-9-15-8-10-17(21)18(22)12-15/h3-12H,1-2H3/b11-9+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 338.36 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 52753952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).