(4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide

C16H18N4O2 — CID 136907585

IUPAC(4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
SMILESCNC(=O)c1[nH]nc2c1[C@@H](CCc1ccccc1)CC(=O)N2
InChIInChI=1S/C16H18N4O2/c1-17-16(22)14-13-11(8-7-10-5-3-2-4-6-10)9-12(21)18-15(13)20-19-14/h2-6,11H,7-9H2,1H3,(H,17,22)(H2,18,19,20,21)/t11-/m0/s1
InChIKeyOCMSURFLUAJCHL-NSHDSACASA-N
MW298.35 g/mol
LogP1.83
Rot. Bonds4

About (4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide

(4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide (PubChem CID 136907585) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
PubChem CID136907585
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
SMILESCNC(=O)c1[nH]nc2c1[C@@H](CCc1ccccc1)CC(=O)N2
InChIInChI=1S/C16H18N4O2/c1-17-16(22)14-13-11(8-7-10-5-3-2-4-6-10)9-12(21)18-15(13)20-19-14/h2-6,11H,7-9H2,1H3,(H,17,22)(H2,18,19,20,21)/t11-/m0/s1
InChIKeyOCMSURFLUAJCHL-NSHDSACASA-N
XLogP1.83
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-N-methyl-4-(2-methylsulfanylethyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
CID 136698010
(4S)-N-methyl-6-oxo-4-[(E)-1-phenylprop-1-en-2-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
CID 136820793
N-methyl-6-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
CID 169421888
(4R)-4-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
CID 136737606
4-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
CID 171907744
(5R)-N-(2-methylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885047
(5S)-N-(2,4-dimethylphenyl)-4,7-dioxo-2-(2-phenylethylsulfanyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885452
(13R)-13-benzyl-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136697811
methyl 6-[(4R)-6-oxo-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate
CID 136713787
(5S)-2-(2-methoxyanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876546
(4R)-4-(2-chlorophenyl)-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135577812
(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876262

Frequently Asked Questions

What is the IUPAC name of (4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide (CID 136907585) is (4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide is CNC(=O)c1[nH]nc2c1[C@@H](CCc1ccccc1)CC(=O)N2.
What is the InChIKey of (4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is OCMSURFLUAJCHL-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4O2/c1-17-16(22)14-13-11(8-7-10-5-3-2-4-6-10)9-12(21)18-15(13)20-19-14/h2-6,11H,7-9H2,1H3,(H,17,22)(H2,18,19,20,21)/t11-/m0/s1.
What are the key properties of (4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide?
(4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 298.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-methyl-6-oxo-4-(2-phenylethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 136907585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).