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'}

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Related Compounds

4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole
CID 107383751
3-[(1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol
CID 107383499
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol
CID 116660165
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-N-methylcyclohexan-1-amine
CID 102633202
1-(7-bicyclo[4.1.0]heptanyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methylethanamine
CID 105002348
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 115779510
[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine
CID 81011059
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one
CID 104679680
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-ol
CID 114451911
4-bromo-5-[(2-cyclopropylpyrrolidin-2-yl)methyl]-1,3-diethylpyrazole
CID 66466489
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
CID 104691386
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine
CID 80600911

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).