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

C29H29N5O3S2 — CID 118715489

IUPAC1-benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
SMILESCN(C)c1ccc(C2CC(c3cccs3)=NN2c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H29N5O3S2/c1-33(2)23-12-10-22(11-13-23)27-19-26(28-9-6-18-38-28)31-34(27)24-14-16-25(17-15-24)39(36,37)32-29(35)30-20-21-7-4-3-5-8-21/h3-18,27H,19-20H2,1-2H3,(H2,30,32,35)
InChIKeyXTLYQDVJCLQTBY-UHFFFAOYSA-N
MW559.72 g/mol
LogP5.36
Rot. Bonds8

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

1-benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea (PubChem CID 118715489) has the molecular formula C29H29N5O3S2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 1-benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
PubChem CID118715489
Molecular FormulaC29H29N5O3S2
Molecular Weight559.72 g/mol
Exact Mass559.17
IUPAC Name1-benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
SMILESCN(C)c1ccc(C2CC(c3cccs3)=NN2c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H29N5O3S2/c1-33(2)23-12-10-22(11-13-23)27-19-26(28-9-6-18-38-28)31-34(27)24-14-16-25(17-15-24)39(36,37)32-29(35)30-20-21-7-4-3-5-8-21/h3-18,27H,19-20H2,1-2H3,(H2,30,32,35)
InChIKeyXTLYQDVJCLQTBY-UHFFFAOYSA-N
XLogP5.36
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-Fluorophenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-YL]-1-benzenesulfonamide
CID 16433437
1-Benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea
CID 86288879
1-Butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea
CID 86288882
4-[3-(4-Methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 168273856
4-(3-Phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)benzenesulfonamide
CID 168291049
1-(4-Aminosulfonylphenyl)-5-(2-thienyl)-3-(4-methanesulfonylaminophenyl)-4,5-dihydro-1H-pyrazole (6f)
CID 126842656
1-Benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
CID 118715437
1-[4-(3,5-Dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea
CID 118715438
1-Butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
CID 118715440
1-Benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
CID 118715441
1-(4-Methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
CID 118715481
1-Benzyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
CID 118715483

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
The IUPAC name of 1-benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea (CID 118715489) is 1-benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea.
What is the SMILES notation for 1-benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
The canonical SMILES for 1-benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea is CN(C)c1ccc(C2CC(c3cccs3)=NN2c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
The InChIKey is XTLYQDVJCLQTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S2/c1-33(2)23-12-10-22(11-13-23)27-19-26(28-9-6-18-38-28)31-34(27)24-14-16-25(17-15-24)39(36,37)32-29(35)30-20-21-7-4-3-5-8-21/h3-18,27H,19-20H2,1-2H3,(H2,30,32,35).
What are the key properties of 1-benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
1-benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea has a molecular weight of 559.72 g/mol, XLogP of 5.36, 8 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-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea is sourced from PubChem (CID 118715489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).