2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid

C16H14FN3O3 — CID 69039917

IUPAC2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1nn(C)cc1-n1c(C)c(C(=O)O)c2cccc(F)c2c1=O
InChIInChI=1S/C16H14FN3O3/c1-8-12(7-19(3)18-8)20-9(2)13(16(22)23)10-5-4-6-11(17)14(10)15(20)21/h4-7H,1-3H3,(H,22,23)
InChIKeyCNJBGUAWVGCXGL-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.18
Rot. Bonds2

About 2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid

2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 69039917) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
PubChem CID69039917
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCc1nn(C)cc1-n1c(C)c(C(=O)O)c2cccc(F)c2c1=O
InChIInChI=1S/C16H14FN3O3/c1-8-12(7-19(3)18-8)20-9(2)13(16(22)23)10-5-4-6-11(17)14(10)15(20)21/h4-7H,1-3H3,(H,22,23)
InChIKeyCNJBGUAWVGCXGL-UHFFFAOYSA-N
XLogP2.18
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-fluoro-2-(2-fluorophenyl)-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 67492772
2-(1H-benzimidazol-2-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 69036954
2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 89477251
8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493384
2-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid
CID 67295684
1-(1,3-dimethylpyrazol-4-yl)-4-fluorobenzimidazol-2-amine
CID 102806335
7,8-difluoro-3-methyl-1-oxo-2-pyrazin-2-ylisoquinoline-4-carboxylic acid
CID 67072710
8-fluoro-3-methyl-1-oxo-2-[(1R)-2-oxo-1-pyrrolidin-2-ylpropyl]isoquinoline-4-carboxylic acid
CID 67295689
3-[6-chloro-1-(1,3-dimethylpyrazol-4-yl)-2-methylindol-3-yl]sulfanylbenzoic acid
CID 66765613
(2,3-difluorophenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802768
2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one
CID 115039498
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide
CID 58286926

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid (CID 69039917) is 2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid is Cc1nn(C)cc1-n1c(C)c(C(=O)O)c2cccc(F)c2c1=O.
What is the InChIKey of 2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is CNJBGUAWVGCXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c1-8-12(7-19(3)18-8)20-9(2)13(16(22)23)10-5-4-6-11(17)14(10)15(20)21/h4-7H,1-3H3,(H,22,23).
What are the key properties of 2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid?
2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 315.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazol-4-yl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 69039917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).