1-(3-chloro-1-methylpyrazol-4-yl)ethanone

C6H7ClN2O — CID 15811080

IUPAC1-(3-chloro-1-methylpyrazol-4-yl)ethanone
SMILESCC(=O)c1cn(C)nc1Cl
InChIInChI=1S/C6H7ClN2O/c1-4(10)5-3-9(2)8-6(5)7/h3H,1-2H3
InChIKeyJFWKUUHBHWVOTO-UHFFFAOYSA-N
MW158.59 g/mol
LogP1.28
Rot. Bonds1

About 1-(3-chloro-1-methylpyrazol-4-yl)ethanone

1-(3-chloro-1-methylpyrazol-4-yl)ethanone (PubChem CID 15811080) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 1-(3-chloro-1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-1-methylpyrazol-4-yl)ethanone
PubChem CID15811080
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name1-(3-chloro-1-methylpyrazol-4-yl)ethanone
SMILESCC(=O)c1cn(C)nc1Cl
InChIInChI=1S/C6H7ClN2O/c1-4(10)5-3-9(2)8-6(5)7/h3H,1-2H3
InChIKeyJFWKUUHBHWVOTO-UHFFFAOYSA-N
XLogP1.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.59
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(3-chloro-1-methylpyrazol-4-yl)ethanone (CID 15811080) is 1-(3-chloro-1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(3-chloro-1-methylpyrazol-4-yl)ethanone is CC(=O)c1cn(C)nc1Cl.
What is the InChIKey of 1-(3-chloro-1-methylpyrazol-4-yl)ethanone?
The InChIKey is JFWKUUHBHWVOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c1-4(10)5-3-9(2)8-6(5)7/h3H,1-2H3.
What are the key properties of 1-(3-chloro-1-methylpyrazol-4-yl)ethanone?
1-(3-chloro-1-methylpyrazol-4-yl)ethanone has a molecular weight of 158.59 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 15811080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).