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

C24H26N4O3S2 — CID 118715487

IUPAC1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccccc2)cc1
InChIInChI=1S/C24H26N4O3S2/c1-2-3-15-25-24(29)27-33(30,31)20-13-11-19(12-14-20)28-22(18-8-5-4-6-9-18)17-21(26-28)23-10-7-16-32-23/h4-14,16,22H,2-3,15,17H2,1H3,(H2,25,27,29)
InChIKeyZJXJHLANSMVDSH-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.89
Rot. Bonds8

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

1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea (PubChem CID 118715487) has the molecular formula C24H26N4O3S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
PubChem CID118715487
Molecular FormulaC24H26N4O3S2
Molecular Weight482.63 g/mol
Exact Mass482.14
IUPAC Name1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccccc2)cc1
InChIInChI=1S/C24H26N4O3S2/c1-2-3-15-25-24(29)27-33(30,31)20-13-11-19(12-14-20)28-22(18-8-5-4-6-9-18)17-21(26-28)23-10-7-16-32-23/h4-14,16,22H,2-3,15,17H2,1H3,(H2,25,27,29)
InChIKeyZJXJHLANSMVDSH-UHFFFAOYSA-N
XLogP4.89
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]ethanesulfonamide
CID 2963394
N-{4-[1-phenyl-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}acetamide
CID 2834907
4-[5-(4-Fluorophenyl)-3-(2-thienyl)-4,5-dihydro-1H-pyrazol-1-YL]-1-benzenesulfonamide
CID 16433437
4-[5-Thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 127040263
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
N-{3-[1-acetyl-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide
CID 2983587
1-Acetyl-3-{4-[(ethylsulfonyl)amino]phenyl}-5-(2-thienyl)-2-pyrazoline
CID 4209901
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea (CID 118715487) is 1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccccc2)cc1.
What is the InChIKey of 1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The InChIKey is ZJXJHLANSMVDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S2/c1-2-3-15-25-24(29)27-33(30,31)20-13-11-19(12-14-20)28-22(18-8-5-4-6-9-18)17-21(26-28)23-10-7-16-32-23/h4-14,16,22H,2-3,15,17H2,1H3,(H2,25,27,29).
What are the key properties of 1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea has a molecular weight of 482.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea is sourced from PubChem (CID 118715487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).