1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea

C25H22N4O3S3 — CID 118715437

IUPAC1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
SMILESO=C(NCc1ccccc1)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cccs2)cc1
InChIInChI=1S/C25H22N4O3S3/c30-25(26-17-18-6-2-1-3-7-18)28-35(31,32)20-12-10-19(11-13-20)29-22(24-9-5-15-34-24)16-21(27-29)23-8-4-14-33-23/h1-15,22H,16-17H2,(H2,26,28,30)
InChIKeyCVFYAQUBTHXFEH-UHFFFAOYSA-N
MW522.68 g/mol
LogP5.35
Rot. Bonds7

About 1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea

1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea (PubChem CID 118715437) has the molecular formula C25H22N4O3S3 and a molecular weight of 522.68 g/mol. Its IUPAC name is 1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
PubChem CID118715437
Molecular FormulaC25H22N4O3S3
Molecular Weight522.68 g/mol
Exact Mass522.09
IUPAC Name1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
SMILESO=C(NCc1ccccc1)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cccs2)cc1
InChIInChI=1S/C25H22N4O3S3/c30-25(26-17-18-6-2-1-3-7-18)28-35(31,32)20-12-10-19(11-13-20)29-22(24-9-5-15-34-24)16-21(27-29)23-8-4-14-33-23/h1-15,22H,16-17H2,(H2,26,28,30)
InChIKeyCVFYAQUBTHXFEH-UHFFFAOYSA-N
XLogP5.35
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
CID 66560685
1-benzyl-3-[4-[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
CID 90675523
N-(benzylcarbamoyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
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1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
(3S)-3-(4-fluorophenyl)-2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 7263592
(2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide
CID 86764336
2,3-bis(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 45356708
2-[(3R)-2-(benzenesulfonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenol
CID 7150511
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 51171887
(2R)-N-benzyl-2-thiophen-2-ylazepane-1-carboxamide
CID 92503180
3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41117291

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The IUPAC name of 1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea (CID 118715437) is 1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea.
What is the SMILES notation for 1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The canonical SMILES for 1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea is O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cccs2)cc1.
What is the InChIKey of 1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The InChIKey is CVFYAQUBTHXFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S3/c30-25(26-17-18-6-2-1-3-7-18)28-35(31,32)20-12-10-19(11-13-20)29-22(24-9-5-15-34-24)16-21(27-29)23-8-4-14-33-23/h1-15,22H,16-17H2,(H2,26,28,30).
What are the key properties of 1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea has a molecular weight of 522.68 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea is sourced from PubChem (CID 118715437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).