5-chloro-1-methylpyrazole-4-carbonyl chloride

C5H4Cl2N2O — CID 2735773

IUPAC5-chloro-1-methylpyrazole-4-carbonyl chloride
SMILESCn1ncc(C(=O)Cl)c1Cl
InChIInChI=1S/C5H4Cl2N2O/c1-9-4(6)3(2-8-9)5(7)10/h2H,1H3
InChIKeyXFDCYGXUXLYMNP-UHFFFAOYSA-N
MW179.01 g/mol
LogP1.45
Rot. Bonds1

About 5-chloro-1-methylpyrazole-4-carbonyl chloride

5-chloro-1-methylpyrazole-4-carbonyl chloride (PubChem CID 2735773) has the molecular formula C5H4Cl2N2O and a molecular weight of 179.01 g/mol. Its IUPAC name is 5-chloro-1-methylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-chloro-1-methylpyrazole-4-carbonyl chloride
PubChem CID2735773
Molecular FormulaC5H4Cl2N2O
Molecular Weight179.01 g/mol
Exact Mass177.97
IUPAC Name5-chloro-1-methylpyrazole-4-carbonyl chloride
SMILESCn1ncc(C(=O)Cl)c1Cl
InChIInChI=1S/C5H4Cl2N2O/c1-9-4(6)3(2-8-9)5(7)10/h2H,1H3
InChIKeyXFDCYGXUXLYMNP-UHFFFAOYSA-N
XLogP1.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 15145019
CID 15145019
CID 3164931
CID 3164931
CID 2735774
CID 2735774
CID 23361849
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CID 15811080
CID 15811080
CID 82417785
CID 82417785
CID 89458229
CID 89458229
CID 13364386
CID 13364386
CID 87233304
CID 87233304
CID 87639032
CID 87639032
CID 91582943
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CID 122240378
CID 122240378

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methylpyrazole-4-carbonyl chloride?
The IUPAC name of 5-chloro-1-methylpyrazole-4-carbonyl chloride (CID 2735773) is 5-chloro-1-methylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 5-chloro-1-methylpyrazole-4-carbonyl chloride?
The canonical SMILES for 5-chloro-1-methylpyrazole-4-carbonyl chloride is Cn1ncc(C(=O)Cl)c1Cl.
What is the InChIKey of 5-chloro-1-methylpyrazole-4-carbonyl chloride?
The InChIKey is XFDCYGXUXLYMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2N2O/c1-9-4(6)3(2-8-9)5(7)10/h2H,1H3.
What are the key properties of 5-chloro-1-methylpyrazole-4-carbonyl chloride?
5-chloro-1-methylpyrazole-4-carbonyl chloride has a molecular weight of 179.01 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 2735773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).