3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole

C21H31N3O — CID 67425940

IUPAC3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole
SMILESCC1=C2CCCCC2N(c2ccc(OCCCN3CCCC3)cc2)N1
InChIInChI=1S/C21H31N3O/c1-17-20-7-2-3-8-21(20)24(22-17)18-9-11-19(12-10-18)25-16-6-15-23-13-4-5-14-23/h9-12,21-22H,2-8,13-16H2,1H3
InChIKeyJZWFKTZHUQGEBM-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.09
Rot. Bonds6

About 3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole

3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole (PubChem CID 67425940) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole.

Molecular Properties

Compound Name3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole
PubChem CID67425940
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole
SMILESCC1=C2CCCCC2N(c2ccc(OCCCN3CCCC3)cc2)N1
InChIInChI=1S/C21H31N3O/c1-17-20-7-2-3-8-21(20)24(22-17)18-9-11-19(12-10-18)25-16-6-15-23-13-4-5-14-23/h9-12,21-22H,2-8,13-16H2,1H3
InChIKeyJZWFKTZHUQGEBM-UHFFFAOYSA-N
XLogP4.09
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole
CID 24785839
5-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 67198599
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
5-(cyclopentyloxymethyl)-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 24784815
1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde
CID 87150007
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
2,5-dimethyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
CID 16659553
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
2-methyl-5-(3-pyrrolidin-1-ylpropoxy)pyridine
CID 129451930
1-[3-[4-[5-methyl-3-(2-methylpropyl)-3,4-dihydropyrazol-2-yl]phenoxy]propyl]piperidine
CID 90795397

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole?
The IUPAC name of 3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole (CID 67425940) is 3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole.
What is the SMILES notation for 3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole?
The canonical SMILES for 3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole is CC1=C2CCCCC2N(c2ccc(OCCCN3CCCC3)cc2)N1.
What is the InChIKey of 3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole?
The InChIKey is JZWFKTZHUQGEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-17-20-7-2-3-8-21(20)24(22-17)18-9-11-19(12-10-18)25-16-6-15-23-13-4-5-14-23/h9-12,21-22H,2-8,13-16H2,1H3.
What are the key properties of 3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole?
3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole has a molecular weight of 341.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,4,5,6,7,7a-hexahydroindazole is sourced from PubChem (CID 67425940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).