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

C32H28N4O4S — CID 71844160

IUPAC4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
SMILESCOc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c(OC)c1
InChIInChI=1S/C32H28N4O4S/c1-39-25-18-19-27(31(20-25)40-2)29-21-30(36(33-29)41(37,38)26-16-10-5-11-17-26)28-22-35(24-14-8-4-9-15-24)34-32(28)23-12-6-3-7-13-23/h3-20,22,30H,21H2,1-2H3
InChIKeyGZJZWRIMYVXTKW-UHFFFAOYSA-N
MW564.67 g/mol
LogP6.10
Rot. Bonds8

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

4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole (PubChem CID 71844160) has the molecular formula C32H28N4O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
PubChem CID71844160
Molecular FormulaC32H28N4O4S
Molecular Weight564.67 g/mol
Exact Mass564.18
IUPAC Name4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
SMILESCOc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c(OC)c1
InChIInChI=1S/C32H28N4O4S/c1-39-25-18-19-27(31(20-25)40-2)29-21-30(36(33-29)41(37,38)26-16-10-5-11-17-26)28-22-35(24-14-8-4-9-15-24)34-32(28)23-12-6-3-7-13-23/h3-20,22,30H,21H2,1-2H3
InChIKeyGZJZWRIMYVXTKW-UHFFFAOYSA-N
XLogP6.10
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844173
4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 98387660
4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole
CID 99801629
(3R)-2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazole
CID 97309678
4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 119038156
3-(4-methoxyphenyl)-4-[(3S)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 40920525
3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 16805041
2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 136718223
2-[3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 135656488
2-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 136718224
(3R)-2-(benzenesulfonyl)-3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole
CID 7120948
(3R)-5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 97309764

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole?
The IUPAC name of 4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole (CID 71844160) is 4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole.
What is the SMILES notation for 4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole?
The canonical SMILES for 4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole is COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c(OC)c1.
What is the InChIKey of 4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole?
The InChIKey is GZJZWRIMYVXTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4S/c1-39-25-18-19-27(31(20-25)40-2)29-21-30(36(33-29)41(37,38)26-16-10-5-11-17-26)28-22-35(24-14-8-4-9-15-24)34-32(28)23-12-6-3-7-13-23/h3-20,22,30H,21H2,1-2H3.
What are the key properties of 4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole?
4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole has a molecular weight of 564.67 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole is sourced from PubChem (CID 71844160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).