1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride

C9H12Cl2N2O — CID 119027926

IUPAC1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride
SMILESCc1nn(C(C)(C)C)c(Cl)c1C(=O)Cl
InChIInChI=1S/C9H12Cl2N2O/c1-5-6(8(11)14)7(10)13(12-5)9(2,3)4/h1-4H3
InChIKeyOZWYGYMILNSMOE-UHFFFAOYSA-N
MW235.11 g/mol
LogP2.98
Rot. Bonds1

About 1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride

1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride (PubChem CID 119027926) has the molecular formula C9H12Cl2N2O and a molecular weight of 235.11 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride
PubChem CID119027926
Molecular FormulaC9H12Cl2N2O
Molecular Weight235.11 g/mol
Exact Mass234.03
IUPAC Name1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride
SMILESCc1nn(C(C)(C)C)c(Cl)c1C(=O)Cl
InChIInChI=1S/C9H12Cl2N2O/c1-5-6(8(11)14)7(10)13(12-5)9(2,3)4/h1-4H3
InChIKeyOZWYGYMILNSMOE-UHFFFAOYSA-N
XLogP2.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-5-chloro-3-methylpyrazole-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

Related Compounds

1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole
CID 153449685
5-amino-1-tert-butyl-3-methylpyrazole-4-carbothioamide
CID 13496611
N-(1-tert-butyl-5-chloro-3-fluoropyrazol-4-yl)acetamide
CID 146377919
1-ethyl-5-fluoro-3-methylpyrazole-4-carbonyl chloride
CID 122164972
(1-tert-butyl-3,5-dimethylpyrazol-4-yl) acetate
CID 66937923
3,4-dibromo-1-tert-butyl-5-chloropyrazole
CID 153449605
1-tert-butyl-5-chloro-3,4-diiodopyrazole
CID 146377289
5-chloro-N-methoxy-1,3-dimethylpyrazole-4-carboxamide
CID 47143740
1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022603
1-tert-butyl-3,5-dimethylpyrazole-4-carbaldehyde
CID 2776936
(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methanol
CID 55255170
3-chloro-1-methylpyrazole-5-carbonyl chloride
CID 18970462

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride?
The IUPAC name of 1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride (CID 119027926) is 1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride?
The canonical SMILES for 1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride is Cc1nn(C(C)(C)C)c(Cl)c1C(=O)Cl.
What is the InChIKey of 1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride?
The InChIKey is OZWYGYMILNSMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O/c1-5-6(8(11)14)7(10)13(12-5)9(2,3)4/h1-4H3.
What are the key properties of 1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride?
1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride has a molecular weight of 235.11 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 119027926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).