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

C25H22BrClN6O4S2 — CID 122184896

IUPAC4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(Br)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H22BrClN6O4S2/c1-15-24(25(27)33(30-15)19-8-12-21(13-9-19)39(29,36)37)23-14-22(16-2-4-17(26)5-3-16)31-32(23)18-6-10-20(11-7-18)38(28,34)35/h2-13,23H,14H2,1H3,(H2,28,34,35)(H2,29,36,37)
InChIKeyNSAZHLULDCZWGP-UHFFFAOYSA-N
MW649.98 g/mol
LogP4.25
Rot. Bonds6

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

4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 122184896) has the molecular formula C25H22BrClN6O4S2 and a molecular weight of 649.98 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID122184896
Molecular FormulaC25H22BrClN6O4S2
Molecular Weight649.98 g/mol
Exact Mass648.00
IUPAC Name4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(Br)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H22BrClN6O4S2/c1-15-24(25(27)33(30-15)19-8-12-21(13-9-19)39(29,36)37)23-14-22(16-2-4-17(26)5-3-16)31-32(23)18-6-10-20(11-7-18)38(28,34)35/h2-13,23H,14H2,1H3,(H2,28,34,35)(H2,29,36,37)
InChIKeyNSAZHLULDCZWGP-UHFFFAOYSA-N
XLogP4.25
TPSA153.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.98
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 122184896) is 4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(Cl)c1C1CC(c2ccc(Br)cc2)=NN1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is NSAZHLULDCZWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN6O4S2/c1-15-24(25(27)33(30-15)19-8-12-21(13-9-19)39(29,36)37)23-14-22(16-2-4-17(26)5-3-16)31-32(23)18-6-10-20(11-7-18)38(28,34)35/h2-13,23H,14H2,1H3,(H2,28,34,35)(H2,29,36,37).
What are the key properties of 4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 649.98 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-3-[5-chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 122184896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).