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

C22H24N4O3S3 — CID 118715440

IUPAC1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cccs2)cc1
InChIInChI=1S/C22H24N4O3S3/c1-2-3-12-23-22(27)25-32(28,29)17-10-8-16(9-11-17)26-19(21-7-5-14-31-21)15-18(24-26)20-6-4-13-30-20/h4-11,13-14,19H,2-3,12,15H2,1H3,(H2,23,25,27)
InChIKeyGMUDNMBCWIAZTE-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.95
Rot. Bonds8

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

1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea (PubChem CID 118715440) has the molecular formula C22H24N4O3S3 and a molecular weight of 488.66 g/mol. Its IUPAC name is 1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
PubChem CID118715440
Molecular FormulaC22H24N4O3S3
Molecular Weight488.66 g/mol
Exact Mass488.10
IUPAC Name1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cccs2)cc1
InChIInChI=1S/C22H24N4O3S3/c1-2-3-12-23-22(27)25-32(28,29)17-10-8-16(9-11-17)26-19(21-7-5-14-31-21)15-18(24-26)20-6-4-13-30-20/h4-11,13-14,19H,2-3,12,15H2,1H3,(H2,23,25,27)
InChIKeyGMUDNMBCWIAZTE-UHFFFAOYSA-N
XLogP4.95
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-3,5-di(2-thienyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 11841117
4-(3,5-Dithiophen-2-yl-3,4-dihydropyrazol-2-yl)benzenesulfonamide
CID 127042823
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-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
1-(2-Methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
CID 118715484
1-(4-Methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
CID 118715485
1-Butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
CID 118715487
1-Benzyl-3-[4-[3-[4-(dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
CID 118715489
1-[4-[3-[4-(Dimethylamino)phenyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-3-(4-methylphenyl)urea
CID 118715490

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea (CID 118715440) is 1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cccs2)cc1.
What is the InChIKey of 1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The InChIKey is GMUDNMBCWIAZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S3/c1-2-3-12-23-22(27)25-32(28,29)17-10-8-16(9-11-17)26-19(21-7-5-14-31-21)15-18(24-26)20-6-4-13-30-20/h4-11,13-14,19H,2-3,12,15H2,1H3,(H2,23,25,27).
What are the key properties of 1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea has a molecular weight of 488.66 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea is sourced from PubChem (CID 118715440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).