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

C22H22N4O3 — CID 135837059

IUPACN-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCOc1cccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)c1
InChIInChI=1S/C22H22N4O3/c1-13-17-18(15-10-7-11-16(12-15)29-3)19(22(28)24-20(17)26(2)25-13)23-21(27)14-8-5-4-6-9-14/h4-12,18-19H,1-3H3,(H,23,27)(H,24,28)/t18-,19+/m1/s1
InChIKeyDNTYKDHCBMIEIA-MOPGFXCFSA-N
MW390.44 g/mol
LogP2.62
Rot. Bonds4

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

N-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (PubChem CID 135837059) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
PubChem CID135837059
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCOc1cccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)c1
InChIInChI=1S/C22H22N4O3/c1-13-17-18(15-10-7-11-16(12-15)29-3)19(22(28)24-20(17)26(2)25-13)23-21(27)14-8-5-4-6-9-14/h4-12,18-19H,1-3H3,(H,23,27)(H,24,28)/t18-,19+/m1/s1
InChIKeyDNTYKDHCBMIEIA-MOPGFXCFSA-N
XLogP2.62
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4R,5R)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137084750
N-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 136827082
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-[(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,5R)-4-(3,5-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926738
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
N-[(4R,5S)-4-(3-methoxy-4-propoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135558067
N-[(4R,5S)-4-(3,5-dimethoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide
CID 135558051
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-[(4R,5R)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 136827079
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,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

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The IUPAC name of 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) is N-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.
What is the SMILES notation for N-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The canonical SMILES for N-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is COc1cccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The InChIKey is DNTYKDHCBMIEIA-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13-17-18(15-10-7-11-16(12-15)29-3)19(22(28)24-20(17)26(2)25-13)23-21(27)14-8-5-4-6-9-14/h4-12,18-19H,1-3H3,(H,23,27)(H,24,28)/t18-,19+/m1/s1.
What are the key properties of N-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
N-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide has a molecular weight of 390.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 135837059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).