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

C27H24N4O3S2 — CID 118715485

IUPAC1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
SMILESCc1ccc(NC(=O)NS(=O)(=O)c2ccc(N3N=C(c4cccs4)CC3c3ccccc3)cc2)cc1
InChIInChI=1S/C27H24N4O3S2/c1-19-9-11-21(12-10-19)28-27(32)30-36(33,34)23-15-13-22(14-16-23)31-25(20-6-3-2-4-7-20)18-24(29-31)26-8-5-17-35-26/h2-17,25H,18H2,1H3,(H2,28,30,32)
InChIKeyPDBDXSJRRCVBTJ-UHFFFAOYSA-N
MW516.65 g/mol
LogP5.92
Rot. Bonds6

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

1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea (PubChem CID 118715485) has the molecular formula C27H24N4O3S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
PubChem CID118715485
Molecular FormulaC27H24N4O3S2
Molecular Weight516.65 g/mol
Exact Mass516.13
IUPAC Name1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
SMILESCc1ccc(NC(=O)NS(=O)(=O)c2ccc(N3N=C(c4cccs4)CC3c3ccccc3)cc2)cc1
InChIInChI=1S/C27H24N4O3S2/c1-19-9-11-21(12-10-19)28-27(32)30-36(33,34)23-15-13-22(14-16-23)31-25(20-6-3-2-4-7-20)18-24(29-31)26-8-5-17-35-26/h2-17,25H,18H2,1H3,(H2,28,30,32)
InChIKeyPDBDXSJRRCVBTJ-UHFFFAOYSA-N
XLogP5.92
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-Butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea
CID 86288882
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
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
1-Benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
CID 118715441

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea (CID 118715485) is 1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea is Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(N3N=C(c4cccs4)CC3c3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
The InChIKey is PDBDXSJRRCVBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S2/c1-19-9-11-21(12-10-19)28-27(32)30-36(33,34)23-15-13-22(14-16-23)31-25(20-6-3-2-4-7-20)18-24(29-31)26-8-5-17-35-26/h2-17,25H,18H2,1H3,(H2,28,30,32).
What are the key properties of 1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea?
1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea has a molecular weight of 516.65 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea is sourced from PubChem (CID 118715485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).