N-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide

C21H22N4O4S — CID 67376945

IUPACN-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2[nH]c3c(c2=O)CCN(S(=O)(=O)c2ccc(C)cc2)C3)c1
InChIInChI=1S/C21H22N4O4S/c1-14-6-8-18(9-7-14)30(28,29)24-11-10-19-20(13-24)23-25(21(19)27)17-5-3-4-16(12-17)22-15(2)26/h3-9,12,23H,10-11,13H2,1-2H3,(H,22,26)
InChIKeyWXNRXYJLYBLJOW-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.18
Rot. Bonds4

About N-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide

N-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide (PubChem CID 67376945) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide
PubChem CID67376945
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2[nH]c3c(c2=O)CCN(S(=O)(=O)c2ccc(C)cc2)C3)c1
InChIInChI=1S/C21H22N4O4S/c1-14-6-8-18(9-7-14)30(28,29)24-11-10-19-20(13-24)23-25(21(19)27)17-5-3-4-16(12-17)22-15(2)26/h3-9,12,23H,10-11,13H2,1-2H3,(H,22,26)
InChIKeyWXNRXYJLYBLJOW-UHFFFAOYSA-N
XLogP2.18
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10072874
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CID 10412550
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-[(dipropylamino)sulfonyl]benzamide
CID 2311705
N-[2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl]phenyl]-4-methylbenzenesulfonamide
CID 653303
1-(1,5-Dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-(4-methylphenyl)sulfonylurea
CID 1241123
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-methylbenzenesulfonamide
CID 1099011
Cambridge id 7144030
CID 1190415
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-6-(4-methylbenzenesulfonamido)hexanamide
CID 2484157
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-ethylbenzenesulfonamide
CID 1377856
4-{2-[(4-methylphenyl)sulfonyl]hydrazino}-4-oxo-N-phenylbutanamide
CID 1787626
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 2330437
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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide (CID 67376945) is N-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2[nH]c3c(c2=O)CCN(S(=O)(=O)c2ccc(C)cc2)C3)c1.
What is the InChIKey of N-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide?
The InChIKey is WXNRXYJLYBLJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-14-6-8-18(9-7-14)30(28,29)24-11-10-19-20(13-24)23-25(21(19)27)17-5-3-4-16(12-17)22-15(2)26/h3-9,12,23H,10-11,13H2,1-2H3,(H,22,26).
What are the key properties of N-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide?
N-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide has a molecular weight of 426.50 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(4-methylphenyl)sulfonyl-3-oxo-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]phenyl]acetamide is sourced from PubChem (CID 67376945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).