1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea

C19H17BrN4O4S — CID 13224095

IUPAC1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea
SMILESCc1nn(C(=O)c2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)c(C)c1Br
InChIInChI=1S/C19H17BrN4O4S/c1-12-17(20)13(2)24(22-12)18(25)14-8-10-16(11-9-14)29(27,28)23-19(26)21-15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,21,23,26)
InChIKeyFZQXZQHLJXPYOS-UHFFFAOYSA-N
MW477.34 g/mol
LogP3.46
Rot. Bonds4

About 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea

1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea (PubChem CID 13224095) has the molecular formula C19H17BrN4O4S and a molecular weight of 477.34 g/mol. Its IUPAC name is 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea.

Molecular Properties

Compound Name1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea
PubChem CID13224095
Molecular FormulaC19H17BrN4O4S
Molecular Weight477.34 g/mol
Exact Mass476.02
IUPAC Name1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea
SMILESCc1nn(C(=O)c2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)c(C)c1Br
InChIInChI=1S/C19H17BrN4O4S/c1-12-17(20)13(2)24(22-12)18(25)14-8-10-16(11-9-14)29(27,28)23-19(26)21-15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,21,23,26)
InChIKeyFZQXZQHLJXPYOS-UHFFFAOYSA-N
XLogP3.46
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea?
The IUPAC name of 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea (CID 13224095) is 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea.
What is the SMILES notation for 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea?
The canonical SMILES for 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea is Cc1nn(C(=O)c2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)c(C)c1Br.
What is the InChIKey of 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea?
The InChIKey is FZQXZQHLJXPYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O4S/c1-12-17(20)13(2)24(22-12)18(25)14-8-10-16(11-9-14)29(27,28)23-19(26)21-15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,21,23,26).
What are the key properties of 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea?
1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea has a molecular weight of 477.34 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-phenylurea is sourced from PubChem (CID 13224095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).