N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide

C25H23N5O3S — CID 46231583

IUPACN-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cccc(-n3cc(-c4ccc5c(c4)CCNC5=O)c(N)n3)c2)c1
InChIInChI=1S/C25H23N5O3S/c1-34(32,33)29-20-6-2-4-16(13-20)17-5-3-7-21(14-17)30-15-23(24(26)28-30)18-8-9-22-19(12-18)10-11-27-25(22)31/h2-9,12-15,29H,10-11H2,1H3,(H2,26,28)(H,27,31)
InChIKeyHZUITUDYFLHNAZ-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.45
Rot. Bonds5

About N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide

N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide (PubChem CID 46231583) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide
PubChem CID46231583
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cccc(-n3cc(-c4ccc5c(c4)CCNC5=O)c(N)n3)c2)c1
InChIInChI=1S/C25H23N5O3S/c1-34(32,33)29-20-6-2-4-16(13-20)17-5-3-7-21(14-17)30-15-23(24(26)28-30)18-8-9-22-19(12-18)10-11-27-25(22)31/h2-9,12-15,29H,10-11H2,1H3,(H2,26,28)(H,27,31)
InChIKeyHZUITUDYFLHNAZ-UHFFFAOYSA-N
XLogP3.45
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide
CID 118021720
5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 155803663
6-(3-amino-1-(3-(1-methyl-1H-indol-6-yl)phenyl)-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one
CID 46231585
6-(3-amino-1-(3-(2-oxoindolin-6-yl)phenyl)-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one
CID 46231638
US10023592, Example 41
CID 118021649
US10023592, Example 43
CID 118022871
6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide
CID 10116082
US10941160, Example 42
CID 118027825
1-methylsulfonyl-N-(3-pyrazol-1-ylphenyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 40163615
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 155803661
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide
CID 66978166
N-[(1R)-1-[2-fluoro-5-(iodomethyl)-4-(methanesulfonamido)phenyl]ethyl]-6-pyrazol-1-ylnaphthalene-2-carboxamide
CID 89318356

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide (CID 46231583) is N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cccc(-n3cc(-c4ccc5c(c4)CCNC5=O)c(N)n3)c2)c1.
What is the InChIKey of N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide?
The InChIKey is HZUITUDYFLHNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-34(32,33)29-20-6-2-4-16(13-20)17-5-3-7-21(14-17)30-15-23(24(26)28-30)18-8-9-22-19(12-18)10-11-27-25(22)31/h2-9,12-15,29H,10-11H2,1H3,(H2,26,28)(H,27,31).
What are the key properties of N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide?
N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide has a molecular weight of 473.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 46231583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).