(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one

C17H13FN2OS — CID 60591909

IUPAC(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2cccs2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C17H13FN2OS/c1-12-16(17(21)9-8-15-3-2-10-22-15)11-19-20(12)14-6-4-13(18)5-7-14/h2-11H,1H3/b9-8+
InChIKeyGXEBMYRMMURDAJ-CMDGGOBGSA-N
MW312.37 g/mol
LogP4.28
Rot. Bonds4

About (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 60591909) has the molecular formula C17H13FN2OS and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID60591909
Molecular FormulaC17H13FN2OS
Molecular Weight312.37 g/mol
Exact Mass312.07
IUPAC Name(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2cccs2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C17H13FN2OS/c1-12-16(17(21)9-8-15-3-2-10-22-15)11-19-20(12)14-6-4-13(18)5-7-14/h2-11H,1H3/b9-8+
InChIKeyGXEBMYRMMURDAJ-CMDGGOBGSA-N
XLogP4.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-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-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60592039
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48836972
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 60591843
1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871047
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 48837001
3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871107
3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871089
(E)-1-[2-(4-fluorophenyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 118725315
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60591906
(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247802
(E)-3-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247775
(E)-1-(4-methyl-1,3-thiazol-5-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 47028560

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 60591909) is (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1c(C(=O)/C=C/c2cccs2)cnn1-c1ccc(F)cc1.
What is the InChIKey of (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is GXEBMYRMMURDAJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13FN2OS/c1-12-16(17(21)9-8-15-3-2-10-22-15)11-19-20(12)14-6-4-13(18)5-7-14/h2-11H,1H3/b9-8+.
What are the key properties of (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 312.37 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 60591909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).