5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride

C12H11ClN2O — CID 174611062

IUPAC5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride
SMILESCc1ccc(Cc2[nH]ncc2C(=O)Cl)cc1
InChIInChI=1S/C12H11ClN2O/c1-8-2-4-9(5-3-8)6-11-10(12(13)16)7-14-15-11/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyBZCROBURFMVZRR-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.69
Rot. Bonds3

About 5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride

5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride (PubChem CID 174611062) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride
PubChem CID174611062
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride
SMILESCc1ccc(Cc2[nH]ncc2C(=O)Cl)cc1
InChIInChI=1S/C12H11ClN2O/c1-8-2-4-9(5-3-8)6-11-10(12(13)16)7-14-15-11/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyBZCROBURFMVZRR-UHFFFAOYSA-N
XLogP2.69
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride?
The IUPAC name of 5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride (CID 174611062) is 5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride is Cc1ccc(Cc2[nH]ncc2C(=O)Cl)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride?
The InChIKey is BZCROBURFMVZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-8-2-4-9(5-3-8)6-11-10(12(13)16)7-14-15-11/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride?
5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride has a molecular weight of 234.69 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbonyl chloride is sourced from PubChem (CID 174611062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).