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

C24H25ClN4O4 — CID 135558231

IUPACN-[(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
SMILESCCOc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C24H25ClN4O4/c1-5-33-17-12-15(11-16(25)21(17)32-4)19-18-13(2)28-29(3)22(18)27-24(31)20(19)26-23(30)14-9-7-6-8-10-14/h6-12,19-20H,5H2,1-4H3,(H,26,30)(H,27,31)/t19-,20+/m1/s1
InChIKeyGLUOOZWHQROYEQ-UXHICEINSA-N
MW468.94 g/mol
LogP3.67
Rot. Bonds6

About 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

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 (PubChem CID 135558231) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID135558231
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC NameN-[(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
SMILESCCOc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C24H25ClN4O4/c1-5-33-17-12-15(11-16(25)21(17)32-4)19-18-13(2)28-29(3)22(18)27-24(31)20(19)26-23(30)14-9-7-6-8-10-14/h6-12,19-20H,5H2,1-4H3,(H,26,30)(H,27,31)/t19-,20+/m1/s1
InChIKeyGLUOOZWHQROYEQ-UXHICEINSA-N
XLogP3.67
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc(Cl)c1OC.
What is the InChIKey of 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?
The InChIKey is GLUOOZWHQROYEQ-UXHICEINSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-5-33-17-12-15(11-16(25)21(17)32-4)19-18-13(2)28-29(3)22(18)27-24(31)20(19)26-23(30)14-9-7-6-8-10-14/h6-12,19-20H,5H2,1-4H3,(H,26,30)(H,27,31)/t19-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 468.94 g/mol, XLogP of 3.67, 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-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 135558231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).