1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide

C16H16N4O2 — CID 86978036

IUPAC1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide
SMILESCC(C)n1nccc1NC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H16N4O2/c1-10(2)20-14(7-8-17-20)19-16(22)13-9-11-5-3-4-6-12(11)15(21)18-13/h3-10H,1-2H3,(H,18,21)(H,19,22)
InChIKeyXIXOUZSYYXOZBZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.56
Rot. Bonds3

About 1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide

1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide (PubChem CID 86978036) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide
PubChem CID86978036
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide
SMILESCC(C)n1nccc1NC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H16N4O2/c1-10(2)20-14(7-8-17-20)19-16(22)13-9-11-5-3-4-6-12(11)15(21)18-13/h3-10H,1-2H3,(H,18,21)(H,19,22)
InChIKeyXIXOUZSYYXOZBZ-UHFFFAOYSA-N
XLogP2.56
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-propan-2-ylpyrazol-3-yl)naphthalene-2-carboxamide
CID 30183164
N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115409869
2-oxo-N-(2-propan-2-ylpyrazol-3-yl)chromene-3-carboxamide
CID 30183382
N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 40671457
1-oxo-N-(2-phenylphenyl)-2H-isoquinoline-3-carboxamide
CID 78802824
N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47111155
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] anthracene-9-carboxylate
CID 8022152
3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 43353652
3-chloro-N-(2-propan-2-ylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
CID 30183448
N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802764
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide?
The IUPAC name of 1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide (CID 86978036) is 1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for 1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide?
The canonical SMILES for 1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide is CC(C)n1nccc1NC(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide?
The InChIKey is XIXOUZSYYXOZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-10(2)20-14(7-8-17-20)19-16(22)13-9-11-5-3-4-6-12(11)15(21)18-13/h3-10H,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide?
1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(2-propan-2-ylpyrazol-3-yl)-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 86978036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).