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

C20H17FN2O — CID 52753947

IUPAC(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C20H17FN2O/c1-14-20(15(2)23(22-14)17-9-4-3-5-10-17)19(24)13-12-16-8-6-7-11-18(16)21/h3-13H,1-2H3/b13-12+
InChIKeyDFYLGGUYQKXYBU-OUKQBFOZSA-N
MW320.37 g/mol
LogP4.52
Rot. Bonds4

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

(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 52753947) has the molecular formula C20H17FN2O and a molecular weight of 320.37 g/mol. Its IUPAC name is (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one
PubChem CID52753947
Molecular FormulaC20H17FN2O
Molecular Weight320.37 g/mol
Exact Mass320.13
IUPAC Name(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C20H17FN2O/c1-14-20(15(2)23(22-14)17-9-4-3-5-10-17)19(24)13-12-16-8-6-7-11-18(16)21/h3-13H,1-2H3/b13-12+
InChIKeyDFYLGGUYQKXYBU-OUKQBFOZSA-N
XLogP4.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.52
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-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 52753952
3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 75269388
N-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 47824633
methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate
CID 52753953
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 47824634
3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47824624
N-(2-aminoethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119382148
N-(2,5-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26244719
N-(3,4-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26245099
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide
CID 51274472
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555048
5-fluoro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 121222038

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one (CID 52753947) is (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one is Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccccc1F.
What is the InChIKey of (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is DFYLGGUYQKXYBU-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H17FN2O/c1-14-20(15(2)23(22-14)17-9-4-3-5-10-17)19(24)13-12-16-8-6-7-11-18(16)21/h3-13H,1-2H3/b13-12+.
What are the key properties of (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 320.37 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 52753947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).