3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine

C19H29N3O2 — CID 110537027

IUPAC3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
SMILESCCCCCCOc1ccc(C2NN=C3CCNCC32)cc1OC
InChIInChI=1S/C19H29N3O2/c1-3-4-5-6-11-24-17-8-7-14(12-18(17)23-2)19-15-13-20-10-9-16(15)21-22-19/h7-8,12,15,19-20,22H,3-6,9-11,13H2,1-2H3
InChIKeyOUWVEYUAHFSZDI-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.26
Rot. Bonds8

About 3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine

3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine (PubChem CID 110537027) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
PubChem CID110537027
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
SMILESCCCCCCOc1ccc(C2NN=C3CCNCC32)cc1OC
InChIInChI=1S/C19H29N3O2/c1-3-4-5-6-11-24-17-8-7-14(12-18(17)23-2)19-15-13-20-10-9-16(15)21-22-19/h7-8,12,15,19-20,22H,3-6,9-11,13H2,1-2H3
InChIKeyOUWVEYUAHFSZDI-UHFFFAOYSA-N
XLogP3.26
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-4-propoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110539094
3-(4-hexoxy-3-methoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110536143
3-(3-methoxy-4-pentoxyphenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110535156
4-(3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridin-3-yl)-2-ethoxyphenol
CID 110539997
3-(4-ethoxy-3-methoxyphenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537733
3-(2,4,5-trimethoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110539018
3-(3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110540532
3-(3-ethoxy-4-methoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110538410
3-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxy-5-nitrophenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110531843
3-[3-[(4-chlorophenyl)methoxy]phenyl]-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine
CID 110536407
3-(4-butoxy-3-methoxyphenyl)-2-ethylcyclobutan-1-ol
CID 81416544
2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20984567

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine (CID 110537027) is 3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine is CCCCCCOc1ccc(C2NN=C3CCNCC32)cc1OC.
What is the InChIKey of 3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine?
The InChIKey is OUWVEYUAHFSZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-3-4-5-6-11-24-17-8-7-14(12-18(17)23-2)19-15-13-20-10-9-16(15)21-22-19/h7-8,12,15,19-20,22H,3-6,9-11,13H2,1-2H3.
What are the key properties of 3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine?
3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine has a molecular weight of 331.46 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexoxy-3-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110537027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).