1-methylpyrazole-4-carbonyl chloride

C5H5ClN2O — CID 3164931

IUPAC1-methylpyrazole-4-carbonyl chloride
SMILESCn1cc(C(=O)Cl)cn1
InChIInChI=1S/C5H5ClN2O/c1-8-3-4(2-7-8)5(6)9/h2-3H,1H3
InChIKeyQLBBQLJPRXPVOS-UHFFFAOYSA-N
MW144.56 g/mol
LogP0.80
Rot. Bonds1

About 1-methylpyrazole-4-carbonyl chloride

1-methylpyrazole-4-carbonyl chloride (PubChem CID 3164931) has the molecular formula C5H5ClN2O and a molecular weight of 144.56 g/mol. Its IUPAC name is 1-methylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-methylpyrazole-4-carbonyl chloride
PubChem CID3164931
Molecular FormulaC5H5ClN2O
Molecular Weight144.56 g/mol
Exact Mass144.01
IUPAC Name1-methylpyrazole-4-carbonyl chloride
SMILESCn1cc(C(=O)Cl)cn1
InChIInChI=1S/C5H5ClN2O/c1-8-3-4(2-7-8)5(6)9/h2-3H,1H3
InChIKeyQLBBQLJPRXPVOS-UHFFFAOYSA-N
XLogP0.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.56
LogP ≤ 50.80
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 1-methylpyrazole-4-carbonyl chloride?
The IUPAC name of 1-methylpyrazole-4-carbonyl chloride (CID 3164931) is 1-methylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-methylpyrazole-4-carbonyl chloride?
The canonical SMILES for 1-methylpyrazole-4-carbonyl chloride is Cn1cc(C(=O)Cl)cn1.
What is the InChIKey of 1-methylpyrazole-4-carbonyl chloride?
The InChIKey is QLBBQLJPRXPVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O/c1-8-3-4(2-7-8)5(6)9/h2-3H,1H3.
What are the key properties of 1-methylpyrazole-4-carbonyl chloride?
1-methylpyrazole-4-carbonyl chloride has a molecular weight of 144.56 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 3164931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).