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

C15H25BrN4O — CID 19334053

IUPAC1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-cyclohexylurea
SMILESCc1nn(CCCNC(=O)NC2CCCCC2)c(C)c1Br
InChIInChI=1S/C15H25BrN4O/c1-11-14(16)12(2)20(19-11)10-6-9-17-15(21)18-13-7-4-3-5-8-13/h13H,3-10H2,1-2H3,(H2,17,18,21)
InChIKeyMOPKAWZTOQHRFT-UHFFFAOYSA-N
MW357.30 g/mol
LogP3.28
Rot. Bonds5

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

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-cyclohexylurea (PubChem CID 19334053) has the molecular formula C15H25BrN4O and a molecular weight of 357.30 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-cyclohexylurea
PubChem CID19334053
Molecular FormulaC15H25BrN4O
Molecular Weight357.30 g/mol
Exact Mass356.12
IUPAC Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-cyclohexylurea
SMILESCc1nn(CCCNC(=O)NC2CCCCC2)c(C)c1Br
InChIInChI=1S/C15H25BrN4O/c1-11-14(16)12(2)20(19-11)10-6-9-17-15(21)18-13-7-4-3-5-8-13/h13H,3-10H2,1-2H3,(H2,17,18,21)
InChIKeyMOPKAWZTOQHRFT-UHFFFAOYSA-N
XLogP3.28
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.28
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-cyclohexylurea?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-cyclohexylurea (CID 19334053) is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-cyclohexylurea?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-cyclohexylurea is Cc1nn(CCCNC(=O)NC2CCCCC2)c(C)c1Br.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-cyclohexylurea?
The InChIKey is MOPKAWZTOQHRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4O/c1-11-14(16)12(2)20(19-11)10-6-9-17-15(21)18-13-7-4-3-5-8-13/h13H,3-10H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-cyclohexylurea?
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-cyclohexylurea has a molecular weight of 357.30 g/mol, XLogP of 3.28, 5 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-cyclohexylurea is sourced from PubChem (CID 19334053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).