4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C33H31N5O4S — CID 155812867

IUPAC4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C33H31N5O4S/c1-22-9-11-23(12-10-22)33-28(21-37(36-33)25-7-5-4-6-8-25)30-20-29(24-13-18-31(41-2)32(19-24)42-3)35-38(30)26-14-16-27(17-15-26)43(34,39)40/h4-19,21,30H,20H2,1-3H3,(H2,34,39,40)
InChIKeyCANOMNARSVFTLT-UHFFFAOYSA-N
MW593.71 g/mol
LogP5.87
Rot. Bonds8

About 4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 155812867) has the molecular formula C33H31N5O4S and a molecular weight of 593.71 g/mol. Its IUPAC name is 4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID155812867
Molecular FormulaC33H31N5O4S
Molecular Weight593.71 g/mol
Exact Mass593.21
IUPAC Name4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C33H31N5O4S/c1-22-9-11-23(12-10-22)33-28(21-37(36-33)25-7-5-4-6-8-25)30-20-29(24-13-18-31(41-2)32(19-24)42-3)35-38(30)26-14-16-27(17-15-26)43(34,39)40/h4-19,21,30H,20H2,1-3H3,(H2,34,39,40)
InChIKeyCANOMNARSVFTLT-UHFFFAOYSA-N
XLogP5.87
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-phenyl-4-[(3R)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]pyrazole
CID 41316765
4-[5-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844173
1-(4-bromophenyl)-4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-(4-methylphenyl)pyrazole
CID 118734047
4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 119038156
4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 98387660
4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 40989243
3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid
CID 158065196
4-[3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 171343851
3-(4-fluorophenyl)-4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 71600462
4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844160
3-(4-methoxyphenyl)-4-[(3S)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 40920525
3-(2-methoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 3714148

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 155812867) is 4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1OC.
What is the InChIKey of 4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is CANOMNARSVFTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4S/c1-22-9-11-23(12-10-22)33-28(21-37(36-33)25-7-5-4-6-8-25)30-20-29(24-13-18-31(41-2)32(19-24)42-3)35-38(30)26-14-16-27(17-15-26)43(34,39)40/h4-19,21,30H,20H2,1-3H3,(H2,34,39,40).
What are the key properties of 4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 593.71 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 155812867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).