1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea

C13H23BrN4O — CID 19334050

IUPAC1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea
SMILESCCCCNC(=O)NCCCn1nc(C)c(Br)c1C
InChIInChI=1S/C13H23BrN4O/c1-4-5-7-15-13(19)16-8-6-9-18-11(3)12(14)10(2)17-18/h4-9H2,1-3H3,(H2,15,16,19)
InChIKeyUWFMNWUQULJSMC-UHFFFAOYSA-N
MW331.26 g/mol
LogP2.75
Rot. Bonds7

About 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea (PubChem CID 19334050) has the molecular formula C13H23BrN4O and a molecular weight of 331.26 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea
PubChem CID19334050
Molecular FormulaC13H23BrN4O
Molecular Weight331.26 g/mol
Exact Mass330.11
IUPAC Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea
SMILESCCCCNC(=O)NCCCn1nc(C)c(Br)c1C
InChIInChI=1S/C13H23BrN4O/c1-4-5-7-15-13(19)16-8-6-9-18-11(3)12(14)10(2)17-18/h4-9H2,1-3H3,(H2,15,16,19)
InChIKeyUWFMNWUQULJSMC-UHFFFAOYSA-N
XLogP2.75
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea (CID 19334050) is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea is CCCCNC(=O)NCCCn1nc(C)c(Br)c1C.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea?
The InChIKey is UWFMNWUQULJSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O/c1-4-5-7-15-13(19)16-8-6-9-18-11(3)12(14)10(2)17-18/h4-9H2,1-3H3,(H2,15,16,19).
What are the key properties of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea?
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea has a molecular weight of 331.26 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-butylurea is sourced from PubChem (CID 19334050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).