1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea

C20H19BrN4O4S — CID 13224096

IUPAC1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea
SMILESCc1nn(C(=O)c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)c(C)c1Br
InChIInChI=1S/C20H19BrN4O4S/c1-13-18(21)14(2)25(23-13)19(26)16-8-10-17(11-9-16)30(28,29)24-20(27)22-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H2,22,24,27)
InChIKeyRYRMFRYHWHJADT-UHFFFAOYSA-N
MW491.37 g/mol
LogP3.14
Rot. Bonds5

About 1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea

1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea (PubChem CID 13224096) has the molecular formula C20H19BrN4O4S and a molecular weight of 491.37 g/mol. Its IUPAC name is 1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea
PubChem CID13224096
Molecular FormulaC20H19BrN4O4S
Molecular Weight491.37 g/mol
Exact Mass490.03
IUPAC Name1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea
SMILESCc1nn(C(=O)c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)c(C)c1Br
InChIInChI=1S/C20H19BrN4O4S/c1-13-18(21)14(2)25(23-13)19(26)16-8-10-17(11-9-16)30(28,29)24-20(27)22-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H2,22,24,27)
InChIKeyRYRMFRYHWHJADT-UHFFFAOYSA-N
XLogP3.14
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea?
The IUPAC name of 1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea (CID 13224096) is 1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea?
The canonical SMILES for 1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea is Cc1nn(C(=O)c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)c(C)c1Br.
What is the InChIKey of 1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea?
The InChIKey is RYRMFRYHWHJADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4S/c1-13-18(21)14(2)25(23-13)19(26)16-8-10-17(11-9-16)30(28,29)24-20(27)22-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H2,22,24,27).
What are the key properties of 1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea?
1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea has a molecular weight of 491.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea is sourced from PubChem (CID 13224096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).