3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol

C15H23BrN2O — CID 107383447

IUPAC3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol
SMILESCCc1nn(CC)c(CC2=CC(O)CCCC2)c1Br
InChIInChI=1S/C15H23BrN2O/c1-3-13-15(16)14(18(4-2)17-13)10-11-7-5-6-8-12(19)9-11/h9,12,19H,3-8,10H2,1-2H3
InChIKeyVTWFNNZERFYLDW-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.63
Rot. Bonds4

About 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol (PubChem CID 107383447) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol.

Molecular Properties

Compound Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol
PubChem CID107383447
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol
SMILESCCc1nn(CC)c(CC2=CC(O)CCCC2)c1Br
InChIInChI=1S/C15H23BrN2O/c1-3-13-15(16)14(18(4-2)17-13)10-11-7-5-6-8-12(19)9-11/h9,12,19H,3-8,10H2,1-2H3
InChIKeyVTWFNNZERFYLDW-UHFFFAOYSA-N
XLogP3.63
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol?
The IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol (CID 107383447) is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol.
What is the SMILES notation for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol?
The canonical SMILES for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol is CCc1nn(CC)c(CC2=CC(O)CCCC2)c1Br.
What is the InChIKey of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol?
The InChIKey is VTWFNNZERFYLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-3-13-15(16)14(18(4-2)17-13)10-11-7-5-6-8-12(19)9-11/h9,12,19H,3-8,10H2,1-2H3.
What are the key properties of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol?
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol has a molecular weight of 327.27 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol is sourced from PubChem (CID 107383447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).