1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol

C13H21BrN2O — CID 113437939

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol
SMILESC=CCCC(C)(O)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C13H21BrN2O/c1-5-7-8-13(4,17)9-11-12(14)10(3)15-16(11)6-2/h5,17H,1,6-9H2,2-4H3
InChIKeyAKUVLEUDBFVTRU-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.23
Rot. Bonds6

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol (PubChem CID 113437939) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol
PubChem CID113437939
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol
SMILESC=CCCC(C)(O)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C13H21BrN2O/c1-5-7-8-13(4,17)9-11-12(14)10(3)15-16(11)6-2/h5,17H,1,6-9H2,2-4H3
InChIKeyAKUVLEUDBFVTRU-UHFFFAOYSA-N
XLogP3.23
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-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 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol (CID 113437939) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol is C=CCCC(C)(O)Cc1c(Br)c(C)nn1CC.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol?
The InChIKey is AKUVLEUDBFVTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-5-7-8-13(4,17)9-11-12(14)10(3)15-16(11)6-2/h5,17H,1,6-9H2,2-4H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol has a molecular weight of 301.23 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol is sourced from PubChem (CID 113437939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).