1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride

C10H14ClN3O — CID 88541476

IUPAC1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride
SMILESCn1ncc(N2CCCCC2)c1C(=O)Cl
InChIInChI=1S/C10H14ClN3O/c1-13-9(10(11)15)8(7-12-13)14-5-3-2-4-6-14/h7H,2-6H2,1H3
InChIKeyBJYCYLAAGCOSRM-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.79
Rot. Bonds2

About 1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride

1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride (PubChem CID 88541476) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is 1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride
PubChem CID88541476
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC Name1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride
SMILESCn1ncc(N2CCCCC2)c1C(=O)Cl
InChIInChI=1S/C10H14ClN3O/c1-13-9(10(11)15)8(7-12-13)14-5-3-2-4-6-14/h7H,2-6H2,1H3
InChIKeyBJYCYLAAGCOSRM-UHFFFAOYSA-N
XLogP1.79
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.79
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 1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride?
The IUPAC name of 1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride (CID 88541476) is 1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride.
What is the SMILES notation for 1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride?
The canonical SMILES for 1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride is Cn1ncc(N2CCCCC2)c1C(=O)Cl.
What is the InChIKey of 1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride?
The InChIKey is BJYCYLAAGCOSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c1-13-9(10(11)15)8(7-12-13)14-5-3-2-4-6-14/h7H,2-6H2,1H3.
What are the key properties of 1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride?
1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride has a molecular weight of 227.69 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride is sourced from PubChem (CID 88541476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).