3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride

C16H19ClN2O — CID 2735675

IUPAC3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride
SMILESCc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)Cl)c1
InChIInChI=1S/C16H19ClN2O/c1-11-6-5-7-12(8-11)10-19-13(15(17)20)9-14(18-19)16(2,3)4/h5-9H,10H2,1-4H3
InChIKeyWXSHPSYDSRQNLW-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.92
Rot. Bonds3

About 3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride

3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride (PubChem CID 2735675) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride
PubChem CID2735675
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride
SMILESCc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)Cl)c1
InChIInChI=1S/C16H19ClN2O/c1-11-6-5-7-12(8-11)10-19-13(15(17)20)9-14(18-19)16(2,3)4/h5-9H,10H2,1-4H3
InChIKeyWXSHPSYDSRQNLW-UHFFFAOYSA-N
XLogP3.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-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 3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride?
The IUPAC name of 3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride (CID 2735675) is 3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride.
What is the SMILES notation for 3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride?
The canonical SMILES for 3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride is Cc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)Cl)c1.
What is the InChIKey of 3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride?
The InChIKey is WXSHPSYDSRQNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-11-6-5-7-12(8-11)10-19-13(15(17)20)9-14(18-19)16(2,3)4/h5-9H,10H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride?
3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride has a molecular weight of 290.79 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride is sourced from PubChem (CID 2735675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).