3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline

C30H24ClFN4 — CID 149238175

IUPAC3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline
SMILESCCCCn1cc(-c2cnc3ccc(C4=C(c5cc(Cl)ccc5F)Cc5cccnc54)cc3c2)cn1
InChIInChI=1S/C30H24ClFN4/c1-2-3-11-36-18-23(17-35-36)22-13-21-12-19(6-9-28(21)34-16-22)29-26(14-20-5-4-10-33-30(20)29)25-15-24(31)7-8-27(25)32/h4-10,12-13,15-18H,2-3,11,14H2,1H3
InChIKeyXLQJGAWHOSVHDW-UHFFFAOYSA-N
MW495.00 g/mol
LogP7.60
Rot. Bonds6

About 3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline

3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline (PubChem CID 149238175) has the molecular formula C30H24ClFN4 and a molecular weight of 495.00 g/mol. Its IUPAC name is 3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline.

Molecular Properties

Compound Name3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline
PubChem CID149238175
Molecular FormulaC30H24ClFN4
Molecular Weight495.00 g/mol
Exact Mass494.17
IUPAC Name3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline
SMILESCCCCn1cc(-c2cnc3ccc(C4=C(c5cc(Cl)ccc5F)Cc5cccnc54)cc3c2)cn1
InChIInChI=1S/C30H24ClFN4/c1-2-3-11-36-18-23(17-35-36)22-13-21-12-19(6-9-28(21)34-16-22)29-26(14-20-5-4-10-33-30(20)29)25-15-24(31)7-8-27(25)32/h4-10,12-13,15-18H,2-3,11,14H2,1H3
InChIKeyXLQJGAWHOSVHDW-UHFFFAOYSA-N
XLogP7.60
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dihydropyrrolopyrazole, 7d
CID 9946092
(R)-2-(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11618861
(R)-2-(1-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-4-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11698389
(R)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 16059780
(R)-2-(6-chloropyridin-3-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 25156478
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
CID 71508640
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713
7-Chloro-2-(4-fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine
CID 9858407
4-(1-Benzyl-3-pyridin-2-yl-1H-pyrazol-4-yl)-quinoline
CID 10361281
7-chloro-4-(2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 21992575
7-Chloro-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-quinoline
CID 44346052
3-((3-(6-Methylpyridin-2-yl)-4-(quinolin-6-yl)-1H-pyrazol-1-yl)methyl)benzonitrile
CID 46907108

Frequently Asked Questions

What is the IUPAC name of 3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline?
The IUPAC name of 3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline (CID 149238175) is 3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline.
What is the SMILES notation for 3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline?
The canonical SMILES for 3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline is CCCCn1cc(-c2cnc3ccc(C4=C(c5cc(Cl)ccc5F)Cc5cccnc54)cc3c2)cn1.
What is the InChIKey of 3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline?
The InChIKey is XLQJGAWHOSVHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN4/c1-2-3-11-36-18-23(17-35-36)22-13-21-12-19(6-9-28(21)34-16-22)29-26(14-20-5-4-10-33-30(20)29)25-15-24(31)7-8-27(25)32/h4-10,12-13,15-18H,2-3,11,14H2,1H3.
What are the key properties of 3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline?
3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline has a molecular weight of 495.00 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butylpyrazol-4-yl)-6-[6-(5-chloro-2-fluorophenyl)-5H-cyclopenta[b]pyridin-7-yl]quinoline is sourced from PubChem (CID 149238175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).