1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine

C12H20ClN3O — CID 102965865

IUPAC1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine
SMILESCOC1CCCN(c2c(CCl)c(C)nn2C)C1
InChIInChI=1S/C12H20ClN3O/c1-9-11(7-13)12(15(2)14-9)16-6-4-5-10(8-16)17-3/h10H,4-8H2,1-3H3
InChIKeySBJNWWNGJFWZOQ-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.08
Rot. Bonds3

About 1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine

1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine (PubChem CID 102965865) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine
PubChem CID102965865
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine
SMILESCOC1CCCN(c2c(CCl)c(C)nn2C)C1
InChIInChI=1S/C12H20ClN3O/c1-9-11(7-13)12(15(2)14-9)16-6-4-5-10(8-16)17-3/h10H,4-8H2,1-3H3
InChIKeySBJNWWNGJFWZOQ-UHFFFAOYSA-N
XLogP2.08
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine 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 1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine?
The IUPAC name of 1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine (CID 102965865) is 1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine.
What is the SMILES notation for 1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine?
The canonical SMILES for 1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine is COC1CCCN(c2c(CCl)c(C)nn2C)C1.
What is the InChIKey of 1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine?
The InChIKey is SBJNWWNGJFWZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-9-11(7-13)12(15(2)14-9)16-6-4-5-10(8-16)17-3/h10H,4-8H2,1-3H3.
What are the key properties of 1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine?
1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine has a molecular weight of 257.76 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-1,3-dimethylpyrazol-5-yl]-3-methoxypiperidine is sourced from PubChem (CID 102965865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).