4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C20H21N5O3S — CID 136835847

IUPAC4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCc1c(C2CC(c3ccc(O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cnn1C
InChIInChI=1S/C20H21N5O3S/c1-13-18(12-22-24(13)2)20-11-19(14-3-7-16(26)8-4-14)23-25(20)15-5-9-17(10-6-15)29(21,27)28/h3-10,12,20,26H,11H2,1-2H3,(H2,21,27,28)
InChIKeyAJXNYOMFLRPVLR-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.44
Rot. Bonds4

About 4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 136835847) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID136835847
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCc1c(C2CC(c3ccc(O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cnn1C
InChIInChI=1S/C20H21N5O3S/c1-13-18(12-22-24(13)2)20-11-19(14-3-7-16(26)8-4-14)23-25(20)15-5-9-17(10-6-15)29(21,27)28/h3-10,12,20,26H,11H2,1-2H3,(H2,21,27,28)
InChIKeyAJXNYOMFLRPVLR-UHFFFAOYSA-N
XLogP2.44
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 136835847) is 4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is Cc1c(C2CC(c3ccc(O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cnn1C.
What is the InChIKey of 4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is AJXNYOMFLRPVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13-18(12-22-24(13)2)20-11-19(14-3-7-16(26)8-4-14)23-25(20)15-5-9-17(10-6-15)29(21,27)28/h3-10,12,20,26H,11H2,1-2H3,(H2,21,27,28).
What are the key properties of 4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 411.49 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 136835847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).