3-(4-chloropyrazol-1-yl)butan-2-one

C7H9ClN2O — CID 61036179

IUPAC3-(4-chloropyrazol-1-yl)butan-2-one
SMILESCC(=O)C(C)n1cc(Cl)cn1
InChIInChI=1S/C7H9ClN2O/c1-5(6(2)11)10-4-7(8)3-9-10/h3-5H,1-2H3
InChIKeyKXPAVVIFSVJOGS-UHFFFAOYSA-N
MW172.62 g/mol
LogP1.69
Rot. Bonds2

About 3-(4-chloropyrazol-1-yl)butan-2-one

3-(4-chloropyrazol-1-yl)butan-2-one (PubChem CID 61036179) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)butan-2-one
PubChem CID61036179
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name3-(4-chloropyrazol-1-yl)butan-2-one
SMILESCC(=O)C(C)n1cc(Cl)cn1
InChIInChI=1S/C7H9ClN2O/c1-5(6(2)11)10-4-7(8)3-9-10/h3-5H,1-2H3
InChIKeyKXPAVVIFSVJOGS-UHFFFAOYSA-N
XLogP1.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
CID 7026118
(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylphenyl)propan-1-one
CID 93455407
1-(4-bromophenyl)-2-(4-chloropyrazol-1-yl)propan-1-one
CID 54909777
2-(4-chloropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19538486
3-(4-methylsulfonylpyrazol-1-yl)butan-2-one
CID 165478100
2-(4-chloropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19538607
(2S)-2-(4-chloropyrazol-1-yl)-1-(4,4-difluoropiperidin-1-yl)propan-1-one
CID 125177047
(2R)-2-(4-chloropyrazol-1-yl)butanoic acid
CID 7017286
2-(4-chloropyrazol-1-yl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propanamide
CID 175033378
N-(4-amino-2,6-dichlorophenyl)-2-(4-chloropyrazol-1-yl)propanamide
CID 61036168
(2R)-2-(4-chloropyrazol-1-yl)butanoate
CID 7017285
ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate
CID 165485934

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)butan-2-one?
The IUPAC name of 3-(4-chloropyrazol-1-yl)butan-2-one (CID 61036179) is 3-(4-chloropyrazol-1-yl)butan-2-one.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)butan-2-one?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)butan-2-one is CC(=O)C(C)n1cc(Cl)cn1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)butan-2-one?
The InChIKey is KXPAVVIFSVJOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-5(6(2)11)10-4-7(8)3-9-10/h3-5H,1-2H3.
What are the key properties of 3-(4-chloropyrazol-1-yl)butan-2-one?
3-(4-chloropyrazol-1-yl)butan-2-one has a molecular weight of 172.62 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)butan-2-one is sourced from PubChem (CID 61036179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).