3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

C12H12ClFN2O — CID 134600413

IUPAC3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESO=C(CCCl)N1N=CCC1c1cccc(F)c1
InChIInChI=1S/C12H12ClFN2O/c13-6-4-12(17)16-11(5-7-15-16)9-2-1-3-10(14)8-9/h1-3,7-8,11H,4-6H2
InChIKeyVBPBTYVKHJEHFV-UHFFFAOYSA-N
MW254.69 g/mol
LogP2.71
Rot. Bonds3

About 3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 134600413) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID134600413
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESO=C(CCCl)N1N=CCC1c1cccc(F)c1
InChIInChI=1S/C12H12ClFN2O/c13-6-4-12(17)16-11(5-7-15-16)9-2-1-3-10(14)8-9/h1-3,7-8,11H,4-6H2
InChIKeyVBPBTYVKHJEHFV-UHFFFAOYSA-N
XLogP2.71
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-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

1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid
CID 134497544
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(hydroxymethyl)pent-4-en-1-one;ethane
CID 156714612
6-acetyl-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one;6-acetyl-3-(3-fluorophenyl)-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-one;3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one;6-(1,1-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one;3-(3-fluorophenyl)-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 160712404
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(imidazo[4,5-b]pyridin-3-ylmethyl)pent-4-en-1-one
CID 156715030
[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 158113116
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(4-methylpyrazol-1-yl)methyl]pent-4-en-1-one
CID 156715005
1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-4-[(5-methylpyrazolo[4,5-b]pyridin-1-yl)methyl]pent-4-en-1-one
CID 156714569
[4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 168862204
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 28628434
4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96543050
2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one
CID 156714730
[3-(2,5-difluorophenoxy)azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 150722383

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 134600413) is 3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is O=C(CCCl)N1N=CCC1c1cccc(F)c1.
What is the InChIKey of 3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is VBPBTYVKHJEHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c13-6-4-12(17)16-11(5-7-15-16)9-2-1-3-10(14)8-9/h1-3,7-8,11H,4-6H2.
What are the key properties of 3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 254.69 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 134600413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).