1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone

C11H9ClN2O — CID 79168154

IUPAC1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-n2cc(Cl)cn2)c1
InChIInChI=1S/C11H9ClN2O/c1-8(15)9-3-2-4-11(5-9)14-7-10(12)6-13-14/h2-7H,1H3
InChIKeyXQKIAIRWUMEBRX-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.73
Rot. Bonds2

About 1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone

1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone (PubChem CID 79168154) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone
PubChem CID79168154
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(-n2cc(Cl)cn2)c1
InChIInChI=1S/C11H9ClN2O/c1-8(15)9-3-2-4-11(5-9)14-7-10(12)6-13-14/h2-7H,1H3
InChIKeyXQKIAIRWUMEBRX-UHFFFAOYSA-N
XLogP2.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloropyrazol-1-yl)benzoic acid
CID 63942478
[3-(4-chloropyrazol-1-yl)phenyl]boronic acid
CID 163342886
3-(4-propan-2-ylpyrazol-1-yl)benzoic acid
CID 84793615
3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 11558186
5-(4-chloropyrazol-1-yl)pyridine-3-carboxylic acid
CID 84688788
4-chloro-1-(3,5-dichlorophenyl)pyrazole
CID 117063020
3-(4-fluoropyrazol-1-yl)benzoic acid
CID 135296191
N-[1-(3-chlorophenyl)pyrazol-4-yl]benzamide
CID 67287365
N-[4-(4-chloropyrazol-1-yl)phenyl]-3-methoxybenzamide
CID 35761483
1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 18613364
3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid
CID 102823510
1-(3-chlorophenyl)-4-iodopyrazole
CID 171439876

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone (CID 79168154) is 1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone is CC(=O)c1cccc(-n2cc(Cl)cn2)c1.
What is the InChIKey of 1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone?
The InChIKey is XQKIAIRWUMEBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c1-8(15)9-3-2-4-11(5-9)14-7-10(12)6-13-14/h2-7H,1H3.
What are the key properties of 1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone?
1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone has a molecular weight of 220.66 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 79168154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).