4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C26H25ClN6O4S2 — CID 122184892

IUPAC4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1
InChIInChI=1S/C26H25ClN6O4S2/c1-16-3-5-18(6-4-16)23-15-24(32(31-23)19-7-11-21(12-8-19)38(28,34)35)25-17(2)30-33(26(25)27)20-9-13-22(14-10-20)39(29,36)37/h3-14,24H,15H2,1-2H3,(H2,28,34,35)(H2,29,36,37)
InChIKeyZOIYKGRBSHHKHD-UHFFFAOYSA-N
MW585.11 g/mol
LogP3.79
Rot. Bonds6

About 4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 122184892) has the molecular formula C26H25ClN6O4S2 and a molecular weight of 585.11 g/mol. Its IUPAC name is 4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID122184892
Molecular FormulaC26H25ClN6O4S2
Molecular Weight585.11 g/mol
Exact Mass584.11
IUPAC Name4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1
InChIInChI=1S/C26H25ClN6O4S2/c1-16-3-5-18(6-4-16)23-15-24(32(31-23)19-7-11-21(12-8-19)38(28,34)35)25-17(2)30-33(26(25)27)20-9-13-22(14-10-20)39(29,36)37/h3-14,24H,15H2,1-2H3,(H2,28,34,35)(H2,29,36,37)
InChIKeyZOIYKGRBSHHKHD-UHFFFAOYSA-N
XLogP3.79
TPSA153.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.11
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Celecoxib
CID 2662
4-(5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
CID 9865808
4-(3-{3-[3-(4-Chloro-phenyl)-ureido]-propyl}-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 52951866
4-[5-(4-Bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 122184896
4-[4-(2-Acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184933
4-[4-[2-Acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184934
4-[4-[2-Acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184936
4-[4-[2-Acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184937
4-[5-(4-Chloro-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9800211
4-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 9885354
4-[5-(4-Ethyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9908677
4-[5-(2-Chloro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10222707

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 122184892) is 4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3c(C)nn(-c4ccc(S(N)(=O)=O)cc4)c3Cl)C2)cc1.
What is the InChIKey of 4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is ZOIYKGRBSHHKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O4S2/c1-16-3-5-18(6-4-16)23-15-24(32(31-23)19-7-11-21(12-8-19)38(28,34)35)25-17(2)30-33(26(25)27)20-9-13-22(14-10-20)39(29,36)37/h3-14,24H,15H2,1-2H3,(H2,28,34,35)(H2,29,36,37).
What are the key properties of 4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 585.11 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 122184892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).