3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline

C25H18FN3O2 — CID 2135492

IUPAC3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline
SMILESCc1ccc2c(c1)c1nnc(-c3ccc4c(c3)OCO4)c-1cn2Cc1cccc(F)c1
InChIInChI=1S/C25H18FN3O2/c1-15-5-7-21-19(9-15)25-20(13-29(21)12-16-3-2-4-18(26)10-16)24(27-28-25)17-6-8-22-23(11-17)31-14-30-22/h2-11,13H,12,14H2,1H3
InChIKeyQFTLCYINJFWKKC-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.43
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline

3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline (PubChem CID 2135492) has the molecular formula C25H18FN3O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline
PubChem CID2135492
Molecular FormulaC25H18FN3O2
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline
SMILESCc1ccc2c(c1)c1nnc(-c3ccc4c(c3)OCO4)c-1cn2Cc1cccc(F)c1
InChIInChI=1S/C25H18FN3O2/c1-15-5-7-21-19(9-15)25-20(13-29(21)12-16-3-2-4-18(26)10-16)24(27-28-25)17-6-8-22-23(11-17)31-14-30-22/h2-11,13H,12,14H2,1H3
InChIKeyQFTLCYINJFWKKC-UHFFFAOYSA-N
XLogP5.43
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene
CID 2136895
14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene
CID 2137209
8-fluoro-5-[(4-methylphenyl)methyl]-3-phenylpyrazolo[4,3-c]quinoline
CID 2135836
5-(4-chlorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene
CID 2136486
3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline
CID 2135563
5-(3,4-dimethylphenyl)-8-[(4-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene
CID 2136171
3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]pyrazolo[4,3-c]quinoline
CID 2135349
5-[(3-methylphenyl)methyl]-3-phenylpyrazolo[4,3-c]quinoline
CID 2136911
8-fluoro-5-[(3-methoxyphenyl)methyl]-3-phenylpyrazolo[4,3-c]quinoline
CID 2135990
5-(4-ethylphenyl)-8-[(2-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,6,9,11(15)-hexaene
CID 2136923
8-methoxy-3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]pyrazolo[4,3-c]quinoline
CID 2135011
8-fluoro-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]quinoline
CID 2135550

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline (CID 2135492) is 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline is Cc1ccc2c(c1)c1nnc(-c3ccc4c(c3)OCO4)c-1cn2Cc1cccc(F)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline?
The InChIKey is QFTLCYINJFWKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2/c1-15-5-7-21-19(9-15)25-20(13-29(21)12-16-3-2-4-18(26)10-16)24(27-28-25)17-6-8-22-23(11-17)31-14-30-22/h2-11,13H,12,14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline?
3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline has a molecular weight of 411.44 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[(3-fluorophenyl)methyl]-8-methylpyrazolo[4,3-c]quinoline is sourced from PubChem (CID 2135492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).