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

C19H23BrN4O4S — CID 13224094

IUPAC1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-cyclohexylurea
SMILESCc1nn(C(=O)c2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)c(C)c1Br
InChIInChI=1S/C19H23BrN4O4S/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/h8-11,15H,3-7H2,1-2H3,(H2,21,23,26)
InChIKeyDDDFXFNVMMNVNJ-UHFFFAOYSA-N
MW483.39 g/mol
LogP3.27
Rot. Bonds4

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

1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-cyclohexylurea (PubChem CID 13224094) has the molecular formula C19H23BrN4O4S and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-cyclohexylurea
PubChem CID13224094
Molecular FormulaC19H23BrN4O4S
Molecular Weight483.39 g/mol
Exact Mass482.06
IUPAC Name1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-cyclohexylurea
SMILESCc1nn(C(=O)c2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)c(C)c1Br
InChIInChI=1S/C19H23BrN4O4S/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/h8-11,15H,3-7H2,1-2H3,(H2,21,23,26)
InChIKeyDDDFXFNVMMNVNJ-UHFFFAOYSA-N
XLogP3.27
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 53.27
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-cyclohexylurea?
The IUPAC name of 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-cyclohexylurea (CID 13224094) is 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-cyclohexylurea.
What is the SMILES notation for 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-cyclohexylurea?
The canonical SMILES for 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-cyclohexylurea 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-cyclohexylurea?
The InChIKey is DDDFXFNVMMNVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O4S/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/h8-11,15H,3-7H2,1-2H3,(H2,21,23,26).
What are the key properties of 1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-cyclohexylurea?
1-[4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-cyclohexylurea has a molecular weight of 483.39 g/mol, XLogP of 3.27, 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-cyclohexylurea is sourced from PubChem (CID 13224094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).