1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea

C13H15BrN4O — CID 2808949

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2c(Br)cnn2C)c1
InChIInChI=1S/C13H15BrN4O/c1-8-4-9(2)6-10(5-8)16-13(19)17-12-11(14)7-15-18(12)3/h4-7H,1-3H3,(H2,16,17,19)
InChIKeyHGWOXWBDNJJLJM-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.44
Rot. Bonds2

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

1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea (PubChem CID 2808949) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea
PubChem CID2808949
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2c(Br)cnn2C)c1
InChIInChI=1S/C13H15BrN4O/c1-8-4-9(2)6-10(5-8)16-13(19)17-12-11(14)7-15-18(12)3/h4-7H,1-3H3,(H2,16,17,19)
InChIKeyHGWOXWBDNJJLJM-UHFFFAOYSA-N
XLogP3.44
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea (CID 2808949) is 1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(NC(=O)Nc2c(Br)cnn2C)c1.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea?
The InChIKey is HGWOXWBDNJJLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-8-4-9(2)6-10(5-8)16-13(19)17-12-11(14)7-15-18(12)3/h4-7H,1-3H3,(H2,16,17,19).
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea?
1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea has a molecular weight of 323.19 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 2808949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).