4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole

C25H24N4O4S2 — CID 99801629

IUPAC4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole
SMILESCOc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccsc3)C2)c(OC)c1
InChIInChI=1S/C25H24N4O4S2/c1-32-19-9-10-20(24(13-19)33-2)22-14-23(29(26-22)35(3,30)31)21-15-28(18-7-5-4-6-8-18)27-25(21)17-11-12-34-16-17/h4-13,15-16,23H,14H2,1-3H3/t23-/m1/s1
InChIKeySROXEOCPYQZUJT-HSZRJFAPSA-N
MW508.63 g/mol
LogP4.73
Rot. Bonds7

About 4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole

4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole (PubChem CID 99801629) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole.

Molecular Properties

Compound Name4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole
PubChem CID99801629
Molecular FormulaC25H24N4O4S2
Molecular Weight508.63 g/mol
Exact Mass508.12
IUPAC Name4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole
SMILESCOc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccsc3)C2)c(OC)c1
InChIInChI=1S/C25H24N4O4S2/c1-32-19-9-10-20(24(13-19)33-2)22-14-23(29(26-22)35(3,30)31)21-15-28(18-7-5-4-6-8-18)27-25(21)17-11-12-34-16-17/h4-13,15-16,23H,14H2,1-3H3/t23-/m1/s1
InChIKeySROXEOCPYQZUJT-HSZRJFAPSA-N
XLogP4.73
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 16805041
4-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-2-ylpyrazole
CID 41062849
(3R)-5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 97309764
2-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 136718224
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
4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 40989243
4-[5-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844173
1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 97306133
4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 98387660

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole?
The IUPAC name of 4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole (CID 99801629) is 4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole.
What is the SMILES notation for 4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole?
The canonical SMILES for 4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole is COc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccsc3)C2)c(OC)c1.
What is the InChIKey of 4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole?
The InChIKey is SROXEOCPYQZUJT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-32-19-9-10-20(24(13-19)33-2)22-14-23(29(26-22)35(3,30)31)21-15-28(18-7-5-4-6-8-18)27-25(21)17-11-12-34-16-17/h4-13,15-16,23H,14H2,1-3H3/t23-/m1/s1.
What are the key properties of 4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole?
4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole has a molecular weight of 508.63 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole is sourced from PubChem (CID 99801629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).