3-methylpyrazole-1-carbonyl chloride

C5H5ClN2O — CID 12566414

IUPAC3-methylpyrazole-1-carbonyl chloride
SMILESCc1ccn(C(=O)Cl)n1
InChIInChI=1S/C5H5ClN2O/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3
InChIKeyNIODEZBUHPXKST-UHFFFAOYSA-N
MW144.56 g/mol
LogP1.40
Rot. Bonds

About 3-methylpyrazole-1-carbonyl chloride

3-methylpyrazole-1-carbonyl chloride (PubChem CID 12566414) has the molecular formula C5H5ClN2O and a molecular weight of 144.56 g/mol. Its IUPAC name is 3-methylpyrazole-1-carbonyl chloride.

Molecular Properties

Compound Name3-methylpyrazole-1-carbonyl chloride
PubChem CID12566414
Molecular FormulaC5H5ClN2O
Molecular Weight144.56 g/mol
Exact Mass144.01
IUPAC Name3-methylpyrazole-1-carbonyl chloride
SMILESCc1ccn(C(=O)Cl)n1
InChIInChI=1S/C5H5ClN2O/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3
InChIKeyNIODEZBUHPXKST-UHFFFAOYSA-N
XLogP1.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.56
LogP ≤ 51.40
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 3-methylpyrazole-1-carbonyl chloride?
The IUPAC name of 3-methylpyrazole-1-carbonyl chloride (CID 12566414) is 3-methylpyrazole-1-carbonyl chloride.
What is the SMILES notation for 3-methylpyrazole-1-carbonyl chloride?
The canonical SMILES for 3-methylpyrazole-1-carbonyl chloride is Cc1ccn(C(=O)Cl)n1.
What is the InChIKey of 3-methylpyrazole-1-carbonyl chloride?
The InChIKey is NIODEZBUHPXKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3.
What are the key properties of 3-methylpyrazole-1-carbonyl chloride?
3-methylpyrazole-1-carbonyl chloride has a molecular weight of 144.56 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyrazole-1-carbonyl chloride is sourced from PubChem (CID 12566414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).