3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol

C12H21ClN4O — CID 70763963

IUPAC3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol
SMILESOC1(CNCCCn2cc(Cl)cn2)CCCNC1
InChIInChI=1S/C12H21ClN4O/c13-11-7-16-17(8-11)6-2-5-15-10-12(18)3-1-4-14-9-12/h7-8,14-15,18H,1-6,9-10H2
InChIKeySXLLKRVNGQBYDQ-UHFFFAOYSA-N
MW272.78 g/mol
LogP0.63
Rot. Bonds6

About 3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol

3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol (PubChem CID 70763963) has the molecular formula C12H21ClN4O and a molecular weight of 272.78 g/mol. Its IUPAC name is 3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol
PubChem CID70763963
Molecular FormulaC12H21ClN4O
Molecular Weight272.78 g/mol
Exact Mass272.14
IUPAC Name3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol
SMILESOC1(CNCCCn2cc(Cl)cn2)CCCNC1
InChIInChI=1S/C12H21ClN4O/c13-11-7-16-17(8-11)6-2-5-15-10-12(18)3-1-4-14-9-12/h7-8,14-15,18H,1-6,9-10H2
InChIKeySXLLKRVNGQBYDQ-UHFFFAOYSA-N
XLogP0.63
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol?
The IUPAC name of 3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol (CID 70763963) is 3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol.
What is the SMILES notation for 3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol?
The canonical SMILES for 3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol is OC1(CNCCCn2cc(Cl)cn2)CCCNC1.
What is the InChIKey of 3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol?
The InChIKey is SXLLKRVNGQBYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O/c13-11-7-16-17(8-11)6-2-5-15-10-12(18)3-1-4-14-9-12/h7-8,14-15,18H,1-6,9-10H2.
What are the key properties of 3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol?
3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol has a molecular weight of 272.78 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chloropyrazol-1-yl)propylamino]methyl]piperidin-3-ol is sourced from PubChem (CID 70763963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).