3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline

C25H24ClN3O2 — CID 178186497

IUPAC3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
SMILESCc1ccc2c(c1)C1NNC(c3ccc4c(c3)OCO4)C1CN2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24ClN3O2/c1-15-2-8-21-19(10-15)25-20(13-29(21)12-16-3-6-18(26)7-4-16)24(27-28-25)17-5-9-22-23(11-17)31-14-30-22/h2-11,20,24-25,27-28H,12-14H2,1H3
InChIKeyKNYHZRHYQIBBIW-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.90
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline

3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline (PubChem CID 178186497) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
PubChem CID178186497
Molecular FormulaC25H24ClN3O2
Molecular Weight433.94 g/mol
Exact Mass433.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
SMILESCc1ccc2c(c1)C1NNC(c3ccc4c(c3)OCO4)C1CN2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24ClN3O2/c1-15-2-8-21-19(10-15)25-20(13-29(21)12-16-3-6-18(26)7-4-16)24(27-28-25)17-5-9-22-23(11-17)31-14-30-22/h2-11,20,24-25,27-28H,12-14H2,1H3
InChIKeyKNYHZRHYQIBBIW-UHFFFAOYSA-N
XLogP4.90
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186502
5-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186707
5-(4-ethoxyphenyl)-8-[(4-methylphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186620
8-benzyl-5-(4-ethylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178188004
8-[(4-fluorophenyl)methyl]-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186661
5-(4-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178188002
8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187161
8-[(3-fluorophenyl)methyl]-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186664
8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186917
N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide
CID 178186745
3-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187920
5-methyl-1,3-benzodioxole
CID 142082223

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline (CID 178186497) is 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline is Cc1ccc2c(c1)C1NNC(c3ccc4c(c3)OCO4)C1CN2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
The InChIKey is KNYHZRHYQIBBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2/c1-15-2-8-21-19(10-15)25-20(13-29(21)12-16-3-6-18(26)7-4-16)24(27-28-25)17-5-9-22-23(11-17)31-14-30-22/h2-11,20,24-25,27-28H,12-14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline?
3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline has a molecular weight of 433.94 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline is sourced from PubChem (CID 178186497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).