2-ethyl-5-methylpyrazole-3-carbonyl chloride

C7H9ClN2O — CID 2737415

IUPAC2-ethyl-5-methylpyrazole-3-carbonyl chloride
SMILESCCn1nc(C)cc1C(=O)Cl
InChIInChI=1S/C7H9ClN2O/c1-3-10-6(7(8)11)4-5(2)9-10/h4H,3H2,1-2H3
InChIKeyALEXVLREJYSWDY-UHFFFAOYSA-N
MW172.62 g/mol
LogP1.59
Rot. Bonds2

About 2-ethyl-5-methylpyrazole-3-carbonyl chloride

2-ethyl-5-methylpyrazole-3-carbonyl chloride (PubChem CID 2737415) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 2-ethyl-5-methylpyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name2-ethyl-5-methylpyrazole-3-carbonyl chloride
PubChem CID2737415
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name2-ethyl-5-methylpyrazole-3-carbonyl chloride
SMILESCCn1nc(C)cc1C(=O)Cl
InChIInChI=1S/C7H9ClN2O/c1-3-10-6(7(8)11)4-5(2)9-10/h4H,3H2,1-2H3
InChIKeyALEXVLREJYSWDY-UHFFFAOYSA-N
XLogP1.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 51.59
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 2-ethyl-5-methylpyrazole-3-carbonyl chloride?
The IUPAC name of 2-ethyl-5-methylpyrazole-3-carbonyl chloride (CID 2737415) is 2-ethyl-5-methylpyrazole-3-carbonyl chloride.
What is the SMILES notation for 2-ethyl-5-methylpyrazole-3-carbonyl chloride?
The canonical SMILES for 2-ethyl-5-methylpyrazole-3-carbonyl chloride is CCn1nc(C)cc1C(=O)Cl.
What is the InChIKey of 2-ethyl-5-methylpyrazole-3-carbonyl chloride?
The InChIKey is ALEXVLREJYSWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-3-10-6(7(8)11)4-5(2)9-10/h4H,3H2,1-2H3.
What are the key properties of 2-ethyl-5-methylpyrazole-3-carbonyl chloride?
2-ethyl-5-methylpyrazole-3-carbonyl chloride has a molecular weight of 172.62 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methylpyrazole-3-carbonyl chloride is sourced from PubChem (CID 2737415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).