4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine

C12H19Cl2N3 — CID 114682232

IUPAC4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine
SMILESCc1nn(C)c(Cl)c1CN1CCC(Cl)C(C)C1
InChIInChI=1S/C12H19Cl2N3/c1-8-6-17(5-4-11(8)13)7-10-9(2)15-16(3)12(10)14/h8,11H,4-7H2,1-3H3
InChIKeyDUOZUKLGXBWBFV-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.83
Rot. Bonds2

About 4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine

4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine (PubChem CID 114682232) has the molecular formula C12H19Cl2N3 and a molecular weight of 276.21 g/mol. Its IUPAC name is 4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine.

Molecular Properties

Compound Name4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine
PubChem CID114682232
Molecular FormulaC12H19Cl2N3
Molecular Weight276.21 g/mol
Exact Mass275.10
IUPAC Name4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine
SMILESCc1nn(C)c(Cl)c1CN1CCC(Cl)C(C)C1
InChIInChI=1S/C12H19Cl2N3/c1-8-6-17(5-4-11(8)13)7-10-9(2)15-16(3)12(10)14/h8,11H,4-7H2,1-3H3
InChIKeyDUOZUKLGXBWBFV-UHFFFAOYSA-N
XLogP2.83
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine?
The IUPAC name of 4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine (CID 114682232) is 4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine.
What is the SMILES notation for 4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine?
The canonical SMILES for 4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine is Cc1nn(C)c(Cl)c1CN1CCC(Cl)C(C)C1.
What is the InChIKey of 4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine?
The InChIKey is DUOZUKLGXBWBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl2N3/c1-8-6-17(5-4-11(8)13)7-10-9(2)15-16(3)12(10)14/h8,11H,4-7H2,1-3H3.
What are the key properties of 4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine?
4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine has a molecular weight of 276.21 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine is sourced from PubChem (CID 114682232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).