5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride

C13H14ClN3O — CID 121004321

IUPAC5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride
SMILESCCCc1ccc(-n2ncc(C(=O)Cl)c2C)nc1
InChIInChI=1S/C13H14ClN3O/c1-3-4-10-5-6-12(15-7-10)17-9(2)11(8-16-17)13(14)18/h5-8H,3-4H2,1-2H3
InChIKeyJZYCXMRHLBMYLT-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.91
Rot. Bonds4

About 5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride

5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride (PubChem CID 121004321) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride
PubChem CID121004321
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride
SMILESCCCc1ccc(-n2ncc(C(=O)Cl)c2C)nc1
InChIInChI=1S/C13H14ClN3O/c1-3-4-10-5-6-12(15-7-10)17-9(2)11(8-16-17)13(14)18/h5-8H,3-4H2,1-2H3
InChIKeyJZYCXMRHLBMYLT-UHFFFAOYSA-N
XLogP2.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride?
The IUPAC name of 5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride (CID 121004321) is 5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride.
What is the SMILES notation for 5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride?
The canonical SMILES for 5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride is CCCc1ccc(-n2ncc(C(=O)Cl)c2C)nc1.
What is the InChIKey of 5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride?
The InChIKey is JZYCXMRHLBMYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-3-4-10-5-6-12(15-7-10)17-9(2)11(8-16-17)13(14)18/h5-8H,3-4H2,1-2H3.
What are the key properties of 5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride?
5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride has a molecular weight of 263.73 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(5-propyl-2-pyridinyl)pyrazole-4-carbonyl chloride is sourced from PubChem (CID 121004321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).