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

C20H21N5O3S — CID 136792294

IUPAC4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCc1nn(C)cc1[C@H]1CC(c2ccc(O)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21N5O3S/c1-13-18(12-24(2)22-13)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)/t20-/m1/s1
InChIKeyCKSWZIQWJGPMKQ-HXUWFJFHSA-N
MW411.49 g/mol
LogP2.44
Rot. Bonds4

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

4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 136792294) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID136792294
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCc1nn(C)cc1[C@H]1CC(c2ccc(O)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21N5O3S/c1-13-18(12-24(2)22-13)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)/t20-/m1/s1
InChIKeyCKSWZIQWJGPMKQ-HXUWFJFHSA-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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Related Compounds

4-[3-(1,5-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 136835847
3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 53491327
4-[3-(5-bromo-2-hydroxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 121225773
2-[5-phenyl-2-(4-sulfamoylphenyl)-3,4-dihydropyrazol-3-yl]benzoic acid
CID 91969569
4-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 16832268
4-[3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 171343851
4-[5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 166451571
4-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 71597509
4-[3-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 127035964
4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184937
4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 155812867
4-[3-(4-chlorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 126842653

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 136792294) is 4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is Cc1nn(C)cc1[C@H]1CC(c2ccc(O)cc2)=NN1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is CKSWZIQWJGPMKQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13-18(12-24(2)22-13)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)/t20-/m1/s1.
What are the key properties of 4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[(3R)-3-(1,3-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-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 136792294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).