4-methyl-1H-pyrazole-5-carbonyl chloride

C5H5ClN2O — CID 130454025

IUPAC4-methyl-1H-pyrazole-5-carbonyl chloride
SMILESCc1cn[nH]c1C(=O)Cl
InChIInChI=1S/C5H5ClN2O/c1-3-2-7-8-4(3)5(6)9/h2H,1H3,(H,7,8)
InChIKeyAPRHGCJLCJGVGN-UHFFFAOYSA-N
MW144.56 g/mol
LogP1.10
Rot. Bonds1

About 4-methyl-1H-pyrazole-5-carbonyl chloride

4-methyl-1H-pyrazole-5-carbonyl chloride (PubChem CID 130454025) has the molecular formula C5H5ClN2O and a molecular weight of 144.56 g/mol. Its IUPAC name is 4-methyl-1H-pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name4-methyl-1H-pyrazole-5-carbonyl chloride
PubChem CID130454025
Molecular FormulaC5H5ClN2O
Molecular Weight144.56 g/mol
Exact Mass144.01
IUPAC Name4-methyl-1H-pyrazole-5-carbonyl chloride
SMILESCc1cn[nH]c1C(=O)Cl
InChIInChI=1S/C5H5ClN2O/c1-3-2-7-8-4(3)5(6)9/h2H,1H3,(H,7,8)
InChIKeyAPRHGCJLCJGVGN-UHFFFAOYSA-N
XLogP1.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.56
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-1H-pyrazole-5-carbonyl chloride?
The IUPAC name of 4-methyl-1H-pyrazole-5-carbonyl chloride (CID 130454025) is 4-methyl-1H-pyrazole-5-carbonyl chloride.
What is the SMILES notation for 4-methyl-1H-pyrazole-5-carbonyl chloride?
The canonical SMILES for 4-methyl-1H-pyrazole-5-carbonyl chloride is Cc1cn[nH]c1C(=O)Cl.
What is the InChIKey of 4-methyl-1H-pyrazole-5-carbonyl chloride?
The InChIKey is APRHGCJLCJGVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O/c1-3-2-7-8-4(3)5(6)9/h2H,1H3,(H,7,8).
What are the key properties of 4-methyl-1H-pyrazole-5-carbonyl chloride?
4-methyl-1H-pyrazole-5-carbonyl chloride has a molecular weight of 144.56 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1H-pyrazole-5-carbonyl chloride is sourced from PubChem (CID 130454025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).