5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline

C21H19FN2 — CID 135063238

IUPAC5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline
SMILESCCCCc1cc2ccc(F)cc2c2cc(-c3ccccc3)nn12
InChIInChI=1S/C21H19FN2/c1-2-3-9-18-12-16-10-11-17(22)13-19(16)21-14-20(23-24(18)21)15-7-5-4-6-8-15/h4-8,10-14H,2-3,9H2,1H3
InChIKeyNEVRYXNGQYJYOT-UHFFFAOYSA-N
MW318.39 g/mol
LogP5.64
Rot. Bonds4

About 5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline

5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline (PubChem CID 135063238) has the molecular formula C21H19FN2 and a molecular weight of 318.39 g/mol. Its IUPAC name is 5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline
PubChem CID135063238
Molecular FormulaC21H19FN2
Molecular Weight318.39 g/mol
Exact Mass318.15
IUPAC Name5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline
SMILESCCCCc1cc2ccc(F)cc2c2cc(-c3ccccc3)nn12
InChIInChI=1S/C21H19FN2/c1-2-3-9-18-12-16-10-11-17(22)13-19(16)21-14-20(23-24(18)21)15-7-5-4-6-8-15/h4-8,10-14H,2-3,9H2,1H3
InChIKeyNEVRYXNGQYJYOT-UHFFFAOYSA-N
XLogP5.64
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.39
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Nerispirdine
CID 3081185
1,4,5,7-tetramethyl-6-phenyl-6H-pyrrolo[3,4-d]pyridazine
CID 4874234
2-(4-Fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9814925
2-(4-Fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine
CID 9857146
2-Phenyl-2H-pyrazolo[4,3-c]quinoline
CID 11470612
1,4,5,7-Tetramethyl-6-(4-methylphenyl)pyrrolo[3,4-d]pyridazine
CID 921199
Nerispirdine hydrochloride
CID 9818503
8-fluoro-10H-indeno[1,2-b]quinolin-11-amine
CID 10060655
N-(4-fluorophenyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 4187113
6-(3,4-dimethylphenyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine
CID 804001
2-(4-Fluorophenyl)-5-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9836050
2-(4-Fluorophenyl)-7-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9836051

Frequently Asked Questions

What is the IUPAC name of 5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline (CID 135063238) is 5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline is CCCCc1cc2ccc(F)cc2c2cc(-c3ccccc3)nn12.
What is the InChIKey of 5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is NEVRYXNGQYJYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2/c1-2-3-9-18-12-16-10-11-17(22)13-19(16)21-14-20(23-24(18)21)15-7-5-4-6-8-15/h4-8,10-14H,2-3,9H2,1H3.
What are the key properties of 5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline?
5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 318.39 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 135063238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).