1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea

C13H14BrClN4O — CID 2206891

IUPAC1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)cc1CNC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H14BrClN4O/c1-8-9(7-19(2)18-8)6-16-13(20)17-12-4-3-10(14)5-11(12)15/h3-5,7H,6H2,1-2H3,(H2,16,17,20)
InChIKeyNDCBQTWAHLZRDO-UHFFFAOYSA-N
MW357.64 g/mol
LogP3.47
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea

1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 2206891) has the molecular formula C13H14BrClN4O and a molecular weight of 357.64 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea
PubChem CID2206891
Molecular FormulaC13H14BrClN4O
Molecular Weight357.64 g/mol
Exact Mass356.00
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)cc1CNC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H14BrClN4O/c1-8-9(7-19(2)18-8)6-16-13(20)17-12-4-3-10(14)5-11(12)15/h3-5,7H,6H2,1-2H3,(H2,16,17,20)
InChIKeyNDCBQTWAHLZRDO-UHFFFAOYSA-N
XLogP3.47
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea (CID 2206891) is 1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea is Cc1nn(C)cc1CNC(=O)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea?
The InChIKey is NDCBQTWAHLZRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN4O/c1-8-9(7-19(2)18-8)6-16-13(20)17-12-4-3-10(14)5-11(12)15/h3-5,7H,6H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea?
1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 357.64 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 2206891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).