N-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide

C26H22N6O3S — CID 91541998

IUPACN-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3c(N)cncc3c2)n1
InChIInChI=1S/C26H22N6O3S/c1-16-12-25(32(31-16)20-10-11-21-19(13-20)14-29-15-23(21)27)30-26(33)18-8-6-17(7-9-18)22-4-2-3-5-24(22)36(28,34)35/h2-15H,27H2,1H3,(H,30,33)(H2,28,34,35)
InChIKeyUXZCBMCCRDMDNX-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.88
Rot. Bonds5

About N-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide

N-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide (PubChem CID 91541998) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide
PubChem CID91541998
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC NameN-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3c(N)cncc3c2)n1
InChIInChI=1S/C26H22N6O3S/c1-16-12-25(32(31-16)20-10-11-21-19(13-20)14-29-15-23(21)27)30-26(33)18-8-6-17(7-9-18)22-4-2-3-5-24(22)36(28,34)35/h2-15H,27H2,1H3,(H,30,33)(H2,28,34,35)
InChIKeyUXZCBMCCRDMDNX-UHFFFAOYSA-N
XLogP3.88
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-methylsulfonylphenyl)benzamide
CID 10207039
N-[5-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide
CID 10163281
2-(6-fluoronaphthalen-2-yl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 21366667
2-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 21366647
2-(6-bromonaphthalen-2-yl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide;5-methyl-2-naphthalen-2-yl-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 157118926
N-[3-(aminomethyl)phenyl]-5-methyl-2-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10276414
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 85372060
3-isoquinolin-7-yl-N-[4-(2-sulfamoylphenyl)phenyl]triazole-4-carboxamide
CID 10140079
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]pyridine-4-carboxamide
CID 71943772
4-methoxy-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]benzamide
CID 2352142
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-phenoxybenzamide
CID 3372740
4-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 2352147

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide?
The IUPAC name of N-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide (CID 91541998) is N-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for N-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for N-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide is Cc1cc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3c(N)cncc3c2)n1.
What is the InChIKey of N-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide?
The InChIKey is UXZCBMCCRDMDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S/c1-16-12-25(32(31-16)20-10-11-21-19(13-20)14-29-15-23(21)27)30-26(33)18-8-6-17(7-9-18)22-4-2-3-5-24(22)36(28,34)35/h2-15H,27H2,1H3,(H,30,33)(H2,28,34,35).
What are the key properties of N-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide?
N-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide has a molecular weight of 498.57 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-4-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 91541998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).