4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile

C23H17FN4O — CID 91480443

IUPAC4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile
SMILESC=CCn1c(C#N)c(-c2cccc(F)c2)c2cc(-c3ccn(C)n3)ccc2c1=O
InChIInChI=1S/C23H17FN4O/c1-3-10-28-21(14-25)22(16-5-4-6-17(24)12-16)19-13-15(7-8-18(19)23(28)29)20-9-11-27(2)26-20/h3-9,11-13H,1,10H2,2H3
InChIKeyMFVIPDFURFJEHQ-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.27
Rot. Bonds4

About 4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile

4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile (PubChem CID 91480443) has the molecular formula C23H17FN4O and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile
PubChem CID91480443
Molecular FormulaC23H17FN4O
Molecular Weight384.41 g/mol
Exact Mass384.14
IUPAC Name4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile
SMILESC=CCn1c(C#N)c(-c2cccc(F)c2)c2cc(-c3ccn(C)n3)ccc2c1=O
InChIInChI=1S/C23H17FN4O/c1-3-10-28-21(14-25)22(16-5-4-6-17(24)12-16)19-13-15(7-8-18(19)23(28)29)20-9-11-27(2)26-20/h3-9,11-13H,1,10H2,2H3
InChIKeyMFVIPDFURFJEHQ-UHFFFAOYSA-N
XLogP4.27
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylbenzoyl)-1-(4-fluorobenzoyl)-1H-pyrazole
CID 680939
N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide
CID 118021720
(2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile
CID 156151675
4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 76684090
CID 155557232
CID 155557232
4-phenyl-N-[4-[propyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)amino]butyl]benzamide
CID 52937776
4-phenyl-N-[4-[propyl-[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]butyl]benzamide
CID 52937876
[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-N,N-diethylcarboxamide
CID 2471334
1-(4-Fluorophenyl)-2-[4-(1-methyl-1H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811854
6-(3-aminopropyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443524
3-[8-(2,4-Difluorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-4-methylbenzamide
CID 46182956
4-[5-[[3-Fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpyrazol-3-yl]-2-methylbenzamide
CID 56651044

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile?
The IUPAC name of 4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile (CID 91480443) is 4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile is C=CCn1c(C#N)c(-c2cccc(F)c2)c2cc(-c3ccn(C)n3)ccc2c1=O.
What is the InChIKey of 4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile?
The InChIKey is MFVIPDFURFJEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O/c1-3-10-28-21(14-25)22(16-5-4-6-17(24)12-16)19-13-15(7-8-18(19)23(28)29)20-9-11-27(2)26-20/h3-9,11-13H,1,10H2,2H3.
What are the key properties of 4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile?
4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile has a molecular weight of 384.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2-prop-2-enylisoquinoline-3-carbonitrile is sourced from PubChem (CID 91480443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).