3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine

C20H31N3O2 — CID 110536143

IUPAC3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCCCCCCOc1ccc(C2NN=C3CCN(C)CC32)cc1OC
InChIInChI=1S/C20H31N3O2/c1-4-5-6-7-12-25-18-9-8-15(13-19(18)24-3)20-16-14-23(2)11-10-17(16)21-22-20/h8-9,13,16,20,22H,4-7,10-12,14H2,1-3H3
InChIKeyJVJWUAABACKSIU-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.61
Rot. Bonds8

About 3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine

3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (PubChem CID 110536143) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
PubChem CID110536143
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCCCCCCOc1ccc(C2NN=C3CCN(C)CC32)cc1OC
InChIInChI=1S/C20H31N3O2/c1-4-5-6-7-12-25-18-9-8-15(13-19(18)24-3)20-16-14-23(2)11-10-17(16)21-22-20/h8-9,13,16,20,22H,4-7,10-12,14H2,1-3H3
InChIKeyJVJWUAABACKSIU-UHFFFAOYSA-N
XLogP3.61
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine 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 3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (CID 110536143) is 3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is CCCCCCOc1ccc(C2NN=C3CCN(C)CC32)cc1OC.
What is the InChIKey of 3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The InChIKey is JVJWUAABACKSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-4-5-6-7-12-25-18-9-8-15(13-19(18)24-3)20-16-14-23(2)11-10-17(16)21-22-20/h8-9,13,16,20,22H,4-7,10-12,14H2,1-3H3.
What are the key properties of 3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine has a molecular weight of 345.49 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110536143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).