methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate

C13H14ClN5O3 — CID 136713812

IUPACmethyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1[C@@H](c1c(C)nn(C)c1Cl)CC(=O)N2
InChIInChI=1S/C13H14ClN5O3/c1-5-8(11(14)19(2)18-5)6-4-7(20)15-12-9(6)10(16-17-12)13(21)22-3/h6H,4H2,1-3H3,(H2,15,16,17,20)/t6-/m1/s1
InChIKeyMBOCWGLRTJRQBW-ZCFIWIBFSA-N
MW323.74 g/mol
LogP1.37
Rot. Bonds2

About methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate

methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate (PubChem CID 136713812) has the molecular formula C13H14ClN5O3 and a molecular weight of 323.74 g/mol. Its IUPAC name is methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate
PubChem CID136713812
Molecular FormulaC13H14ClN5O3
Molecular Weight323.74 g/mol
Exact Mass323.08
IUPAC Namemethyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1[C@@H](c1c(C)nn(C)c1Cl)CC(=O)N2
InChIInChI=1S/C13H14ClN5O3/c1-5-8(11(14)19(2)18-5)6-4-7(20)15-12-9(6)10(16-17-12)13(21)22-3/h6H,4H2,1-3H3,(H2,15,16,17,20)/t6-/m1/s1
InChIKeyMBOCWGLRTJRQBW-ZCFIWIBFSA-N
XLogP1.37
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-2-propyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 136737658
formic acid;methyl 4-(4-morpholin-4-ylphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate
CID 171340043
4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 50950759
N-methyl-4-(2-methylpyrimidin-5-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
CID 169421239
4-(2-chloro-5-ethoxy-4-methoxyphenyl)-N-methyl-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
CID 171907744
(4R)-4-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-3-cyclobutyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136698066
(4S)-7-amino-4-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 97205731
methyl 6-[(4R)-6-oxo-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate
CID 136713787
(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
(4S)-4-(1,5-dimethylpyrazol-4-yl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136699299
N-methyl-6-oxo-4-pyridin-3-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxamide
CID 169421888
4-[(4S)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136861074

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate (CID 136713812) is methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate is COC(=O)c1[nH]nc2c1[C@@H](c1c(C)nn(C)c1Cl)CC(=O)N2.
What is the InChIKey of methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is MBOCWGLRTJRQBW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H14ClN5O3/c1-5-8(11(14)19(2)18-5)6-4-7(20)15-12-9(6)10(16-17-12)13(21)22-3/h6H,4H2,1-3H3,(H2,15,16,17,20)/t6-/m1/s1.
What are the key properties of methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate?
methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 323.74 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 136713812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).