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

C25H27ClN4O4 — CID 135558096

IUPACN-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
SMILESCCOc1c(Cl)cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)cc1OC
InChIInChI=1S/C25H27ClN4O4/c1-6-34-22-17(26)11-16(12-18(22)33-5)20-19-14(3)29-30(4)23(19)28-25(32)21(20)27-24(31)15-9-7-8-13(2)10-15/h7-12,20-21H,6H2,1-5H3,(H,27,31)(H,28,32)/t20-,21+/m1/s1
InChIKeyXHBBYMUIWPPBAX-RTWAWAEBSA-N
MW482.97 g/mol
LogP3.98
Rot. Bonds6

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

N-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 135558096) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is N-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
PubChem CID135558096
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC NameN-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
SMILESCCOc1c(Cl)cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)cc1OC
InChIInChI=1S/C25H27ClN4O4/c1-6-34-22-17(26)11-16(12-18(22)33-5)20-19-14(3)29-30(4)23(19)28-25(32)21(20)27-24(31)15-9-7-8-13(2)10-15/h7-12,20-21H,6H2,1-5H3,(H,27,31)(H,28,32)/t20-,21+/m1/s1
InChIKeyXHBBYMUIWPPBAX-RTWAWAEBSA-N
XLogP3.98
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(4S,5S)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137084704
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,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-[(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-(3,4-dichlorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide
CID 135558191
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-(4-ethylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4,5-trimethoxybenzamide
CID 135760787
3,4-dimethoxy-N-[(4S,5R)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4S,5R)-4-(4-ethoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4S,5R)-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide;N-[(4S,5R)-4-(3-methoxy-4-propoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 160580107
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-[(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-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137084757

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The IUPAC name of N-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 135558096) is N-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The canonical SMILES for N-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is CCOc1c(Cl)cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)cc1OC.
What is the InChIKey of N-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The InChIKey is XHBBYMUIWPPBAX-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-6-34-22-17(26)11-16(12-18(22)33-5)20-19-14(3)29-30(4)23(19)28-25(32)21(20)27-24(31)15-9-7-8-13(2)10-15/h7-12,20-21H,6H2,1-5H3,(H,27,31)(H,28,32)/t20-,21+/m1/s1.
What are the key properties of N-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
N-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 482.97 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 135558096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).