3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea

C15H19BrN4O — CID 68997969

IUPAC3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea
SMILESCC(C)n1cc(Br)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C15H19BrN4O/c1-10(2)20-9-13(16)14(18-20)11-5-7-12(8-6-11)17-15(21)19(3)4/h5-10H,1-4H3,(H,17,21)
InChIKeyBKJUYUIQPLGQEW-UHFFFAOYSA-N
MW351.25 g/mol
LogP3.99
Rot. Bonds3

About 3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea

3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea (PubChem CID 68997969) has the molecular formula C15H19BrN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is 3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea
PubChem CID68997969
Molecular FormulaC15H19BrN4O
Molecular Weight351.25 g/mol
Exact Mass350.07
IUPAC Name3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea
SMILESCC(C)n1cc(Br)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C15H19BrN4O/c1-10(2)20-9-13(16)14(18-20)11-5-7-12(8-6-11)17-15(21)19(3)4/h5-10H,1-4H3,(H,17,21)
InChIKeyBKJUYUIQPLGQEW-UHFFFAOYSA-N
XLogP3.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea (CID 68997969) is 3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea is CC(C)n1cc(Br)c(-c2ccc(NC(=O)N(C)C)cc2)n1.
What is the InChIKey of 3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea?
The InChIKey is BKJUYUIQPLGQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O/c1-10(2)20-9-13(16)14(18-20)11-5-7-12(8-6-11)17-15(21)19(3)4/h5-10H,1-4H3,(H,17,21).
What are the key properties of 3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea?
3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea has a molecular weight of 351.25 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromo-1-propan-2-ylpyrazol-3-yl)phenyl]-1,1-dimethylurea is sourced from PubChem (CID 68997969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).