(4-bromo-1,3-dimethylpyrazol-5-yl)urea

C6H9BrN4O — CID 130890934

IUPAC(4-bromo-1,3-dimethylpyrazol-5-yl)urea
SMILESCc1nn(C)c(NC(N)=O)c1Br
InChIInChI=1S/C6H9BrN4O/c1-3-4(7)5(9-6(8)12)11(2)10-3/h1-2H3,(H3,8,9,12)
InChIKeyFUDNTZPIMYHEMM-UHFFFAOYSA-N
MW233.07 g/mol
LogP0.98
Rot. Bonds1

About (4-bromo-1,3-dimethylpyrazol-5-yl)urea

(4-bromo-1,3-dimethylpyrazol-5-yl)urea (PubChem CID 130890934) has the molecular formula C6H9BrN4O and a molecular weight of 233.07 g/mol. Its IUPAC name is (4-bromo-1,3-dimethylpyrazol-5-yl)urea.

Molecular Properties

Compound Name(4-bromo-1,3-dimethylpyrazol-5-yl)urea
PubChem CID130890934
Molecular FormulaC6H9BrN4O
Molecular Weight233.07 g/mol
Exact Mass232.00
IUPAC Name(4-bromo-1,3-dimethylpyrazol-5-yl)urea
SMILESCc1nn(C)c(NC(N)=O)c1Br
InChIInChI=1S/C6H9BrN4O/c1-3-4(7)5(9-6(8)12)11(2)10-3/h1-2H3,(H3,8,9,12)
InChIKeyFUDNTZPIMYHEMM-UHFFFAOYSA-N
XLogP0.98
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.07
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1,3-dimethylpyrazol-5-yl)urea?
The IUPAC name of (4-bromo-1,3-dimethylpyrazol-5-yl)urea (CID 130890934) is (4-bromo-1,3-dimethylpyrazol-5-yl)urea.
What is the SMILES notation for (4-bromo-1,3-dimethylpyrazol-5-yl)urea?
The canonical SMILES for (4-bromo-1,3-dimethylpyrazol-5-yl)urea is Cc1nn(C)c(NC(N)=O)c1Br.
What is the InChIKey of (4-bromo-1,3-dimethylpyrazol-5-yl)urea?
The InChIKey is FUDNTZPIMYHEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN4O/c1-3-4(7)5(9-6(8)12)11(2)10-3/h1-2H3,(H3,8,9,12).
What are the key properties of (4-bromo-1,3-dimethylpyrazol-5-yl)urea?
(4-bromo-1,3-dimethylpyrazol-5-yl)urea has a molecular weight of 233.07 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1,3-dimethylpyrazol-5-yl)urea is sourced from PubChem (CID 130890934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).