4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C30H24BrN5O2S — CID 46703501

IUPAC4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C30H24BrN5O2S/c31-23-13-11-21(12-14-23)28-19-29(36(33-28)25-15-17-26(18-16-25)39(32,37)38)27-20-35(24-9-5-2-6-10-24)34-30(27)22-7-3-1-4-8-22/h1-18,20,29H,19H2,(H2,32,37,38)
InChIKeyLUYIJRJDBIBYJX-UHFFFAOYSA-N
MW598.53 g/mol
LogP6.30
Rot. Bonds6

About 4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 46703501) has the molecular formula C30H24BrN5O2S and a molecular weight of 598.53 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID46703501
Molecular FormulaC30H24BrN5O2S
Molecular Weight598.53 g/mol
Exact Mass597.08
IUPAC Name4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C30H24BrN5O2S/c31-23-13-11-21(12-14-23)28-19-29(36(33-28)25-15-17-26(18-16-25)39(32,37)38)27-20-35(24-9-5-2-6-10-24)34-30(27)22-7-3-1-4-8-22/h1-18,20,29H,19H2,(H2,32,37,38)
InChIKeyLUYIJRJDBIBYJX-UHFFFAOYSA-N
XLogP6.30
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.53
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 46703501) is 4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is LUYIJRJDBIBYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrN5O2S/c31-23-13-11-21(12-14-23)28-19-29(36(33-28)25-15-17-26(18-16-25)39(32,37)38)27-20-35(24-9-5-2-6-10-24)34-30(27)22-7-3-1-4-8-22/h1-18,20,29H,19H2,(H2,32,37,38).
What are the key properties of 4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 598.53 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 46703501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).