4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride

C11H9ClN2O2 — CID 10776232

IUPAC4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride
SMILESCC1=NN(c2ccc(C(=O)Cl)cc2)C(=O)C1
InChIInChI=1S/C11H9ClN2O2/c1-7-6-10(15)14(13-7)9-4-2-8(3-5-9)11(12)16/h2-5H,6H2,1H3
InChIKeyARLPHJLQRBAHDC-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.18
Rot. Bonds2

About 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride

4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride (PubChem CID 10776232) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride.

Molecular Properties

Compound Name4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride
PubChem CID10776232
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride
SMILESCC1=NN(c2ccc(C(=O)Cl)cc2)C(=O)C1
InChIInChI=1S/C11H9ClN2O2/c1-7-6-10(15)14(13-7)9-4-2-8(3-5-9)11(12)16/h2-5H,6H2,1H3
InChIKeyARLPHJLQRBAHDC-UHFFFAOYSA-N
XLogP2.18
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride?
The IUPAC name of 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride (CID 10776232) is 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride.
What is the SMILES notation for 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride?
The canonical SMILES for 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride is CC1=NN(c2ccc(C(=O)Cl)cc2)C(=O)C1.
What is the InChIKey of 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride?
The InChIKey is ARLPHJLQRBAHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-7-6-10(15)14(13-7)9-4-2-8(3-5-9)11(12)16/h2-5H,6H2,1H3.
What are the key properties of 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride?
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride has a molecular weight of 236.66 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride is sourced from PubChem (CID 10776232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).