4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole

C33H30N4O4S — CID 119038156

IUPAC4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
SMILESCOc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1
InChIInChI=1S/C33H30N4O4S/c1-23-14-16-29(17-15-23)42(38,39)37-32(21-31(34-37)25-18-27(40-2)20-28(19-25)41-3)30-22-36(26-12-8-5-9-13-26)35-33(30)24-10-6-4-7-11-24/h4-20,22,32H,21H2,1-3H3
InChIKeyJTUVFAJZZNROMK-UHFFFAOYSA-N
MW578.69 g/mol
LogP6.40
Rot. Bonds8

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

4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole (PubChem CID 119038156) has the molecular formula C33H30N4O4S and a molecular weight of 578.69 g/mol. Its IUPAC name is 4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole.

Molecular Properties

Compound Name4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
PubChem CID119038156
Molecular FormulaC33H30N4O4S
Molecular Weight578.69 g/mol
Exact Mass578.20
IUPAC Name4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
SMILESCOc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1
InChIInChI=1S/C33H30N4O4S/c1-23-14-16-29(17-15-23)42(38,39)37-32(21-31(34-37)25-18-27(40-2)20-28(19-25)41-3)30-22-36(26-12-8-5-9-13-26)35-33(30)24-10-6-4-7-11-24/h4-20,22,32H,21H2,1-3H3
InChIKeyJTUVFAJZZNROMK-UHFFFAOYSA-N
XLogP6.40
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 98387660
4-[5-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844173
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
4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 40989243
3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 16805041
4-[5-(3,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 155812867
4-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-2-ylpyrazole
CID 41062849
3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 175667401
(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 1022183
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
methyl 3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoate
CID 146510942

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole?
The IUPAC name of 4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole (CID 119038156) is 4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole.
What is the SMILES notation for 4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole?
The canonical SMILES for 4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole is COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1.
What is the InChIKey of 4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole?
The InChIKey is JTUVFAJZZNROMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4S/c1-23-14-16-29(17-15-23)42(38,39)37-32(21-31(34-37)25-18-27(40-2)20-28(19-25)41-3)30-22-36(26-12-8-5-9-13-26)35-33(30)24-10-6-4-7-11-24/h4-20,22,32H,21H2,1-3H3.
What are the key properties of 4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole?
4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole has a molecular weight of 578.69 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole is sourced from PubChem (CID 119038156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).