3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one

C13H13ClN2O — CID 132543225

IUPAC3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one
SMILESCC(CC(=O)n1cccn1)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O/c1-10(11-4-2-5-12(14)9-11)8-13(17)16-7-3-6-15-16/h2-7,9-10H,8H2,1H3
InChIKeyRTJVMFNBQRBQGA-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.37
Rot. Bonds3

About 3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one

3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one (PubChem CID 132543225) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one
PubChem CID132543225
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one
SMILESCC(CC(=O)n1cccn1)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O/c1-10(11-4-2-5-12(14)9-11)8-13(17)16-7-3-6-15-16/h2-7,9-10H,8H2,1H3
InChIKeyRTJVMFNBQRBQGA-UHFFFAOYSA-N
XLogP3.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-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

3-(3-chlorophenyl)butanoic acid
CID 71683749
3-(3-chlorophenyl)-N-[3-(dimethylamino)propyl]butanamide
CID 110676592
(1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one
CID 129386810
2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65056740
3-[2-[(3-chlorophenyl)-hydroxymethyl]imidazol-1-yl]butanoic acid
CID 174401931
5-(3-chlorophenyl)hexane-2,3-diol
CID 83924628
3-(3-chlorophenyl)-3-hydroxypropanoate
CID 19770450
3-(3-chlorophenyl)-N-(2-imidazol-1-ylethyl)-N-methyl-3-phenylpropanamide
CID 72842125
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid
CID 150915636
1-chloro-3-(1-methoxypropan-2-yl)benzene
CID 170008686
(3R)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 29021819

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one (CID 132543225) is 3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one is CC(CC(=O)n1cccn1)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one?
The InChIKey is RTJVMFNBQRBQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-10(11-4-2-5-12(14)9-11)8-13(17)16-7-3-6-15-16/h2-7,9-10H,8H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one?
3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one has a molecular weight of 248.71 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 132543225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).