4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide

C21H19ClN4O2 — CID 135616609

IUPAC4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCc1nn(C)c2c1[C@@H](c1ccccc1)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2
InChIInChI=1S/C21H19ClN4O2/c1-12-16-17(13-6-4-3-5-7-13)18(21(28)24-19(16)26(2)25-12)23-20(27)14-8-10-15(22)11-9-14/h3-11,17-18H,1-2H3,(H,23,27)(H,24,28)/t17-,18+/m1/s1
InChIKeyWSLITEFVGOKJFA-MSOLQXFVSA-N
MW394.86 g/mol
LogP3.26
Rot. Bonds3

About 4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide

4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (PubChem CID 135616609) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
PubChem CID135616609
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCc1nn(C)c2c1[C@@H](c1ccccc1)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2
InChIInChI=1S/C21H19ClN4O2/c1-12-16-17(13-6-4-3-5-7-13)18(21(28)24-19(16)26(2)25-12)23-20(27)14-8-10-15(22)11-9-14/h3-11,17-18H,1-2H3,(H,23,27)(H,24,28)/t17-,18+/m1/s1
InChIKeyWSLITEFVGOKJFA-MSOLQXFVSA-N
XLogP3.26
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135689509
N-[(4S,5R)-4-(4-chlorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137269164
N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 135558219
N-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135837059
N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926723
N-[(4S,5R)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 136827078
N-[(4R,5R)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 136827079
N-[(4R,5R)-3-methyl-1-(4-methylphenyl)-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926740
N-[(4R,5S)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135558231
N-[(4R,5S)-4-(3,4-dichlorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide
CID 135558191
4-chloro-N-[(4R,5S)-4-(4-cyanophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 154775666
N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide
CID 135558221

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (CID 135616609) is 4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is Cc1nn(C)c2c1[C@@H](c1ccccc1)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2.
What is the InChIKey of 4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The InChIKey is WSLITEFVGOKJFA-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-12-16-17(13-6-4-3-5-7-13)18(21(28)24-19(16)26(2)25-12)23-20(27)14-8-10-15(22)11-9-14/h3-11,17-18H,1-2H3,(H,23,27)(H,24,28)/t17-,18+/m1/s1.
What are the key properties of 4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide has a molecular weight of 394.86 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 135616609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).