1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone

C12H11ClN2O — CID 62907633

IUPAC1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2ccc(C)n2)c(Cl)c1
InChIInChI=1S/C12H11ClN2O/c1-8-5-6-15(14-8)12-4-3-10(9(2)16)7-11(12)13/h3-7H,1-2H3
InChIKeyVMFZYXZGTQCQPW-UHFFFAOYSA-N
MW234.69 g/mol
LogP3.04
Rot. Bonds2

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

1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone (PubChem CID 62907633) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone
PubChem CID62907633
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2ccc(C)n2)c(Cl)c1
InChIInChI=1S/C12H11ClN2O/c1-8-5-6-15(14-8)12-4-3-10(9(2)16)7-11(12)13/h3-7H,1-2H3
InChIKeyVMFZYXZGTQCQPW-UHFFFAOYSA-N
XLogP3.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone (CID 62907633) is 1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone is CC(=O)c1ccc(-n2ccc(C)n2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone?
The InChIKey is VMFZYXZGTQCQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-8-5-6-15(14-8)12-4-3-10(9(2)16)7-11(12)13/h3-7H,1-2H3.
What are the key properties of 1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone?
1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone has a molecular weight of 234.69 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-methylpyrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 62907633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).