1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol

C17H31ClN2O — CID 115834843

IUPAC1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol
SMILESCCCCCCCCCCCC(O)c1c(Cl)cnn1CC
InChIInChI=1S/C17H31ClN2O/c1-3-5-6-7-8-9-10-11-12-13-16(21)17-15(18)14-19-20(17)4-2/h14,16,21H,3-13H2,1-2H3
InChIKeyNHNLOYYIIHDWMD-UHFFFAOYSA-N
MW314.90 g/mol
LogP5.51
Rot. Bonds12

About 1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol

1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol (PubChem CID 115834843) has the molecular formula C17H31ClN2O and a molecular weight of 314.90 g/mol. Its IUPAC name is 1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol.

Molecular Properties

Compound Name1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol
PubChem CID115834843
Molecular FormulaC17H31ClN2O
Molecular Weight314.90 g/mol
Exact Mass314.21
IUPAC Name1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol
SMILESCCCCCCCCCCCC(O)c1c(Cl)cnn1CC
InChIInChI=1S/C17H31ClN2O/c1-3-5-6-7-8-9-10-11-12-13-16(21)17-15(18)14-19-20(17)4-2/h14,16,21H,3-13H2,1-2H3
InChIKeyNHNLOYYIIHDWMD-UHFFFAOYSA-N
XLogP5.51
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.90
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1-methylpyrazol-5-yl)heptan-1-ol
CID 114635666
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CID 115836696
1-(4-chloro-1-methylpyrazol-5-yl)nonan-1-ol
CID 115836753
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethylnonan-1-amine
CID 105040884
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyloctan-1-amine
CID 105040888
1-(4-chloro-1-ethylpyrazol-5-yl)-3-(diethylamino)propan-1-ol
CID 114644600
1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethoxyethanol
CID 114644164
1-(4-chloro-1-propylpyrazol-5-yl)hexylhydrazine
CID 105337103
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(cyclopropylamino)ethanol
CID 114665852
1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol
CID 103457095
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-ol
CID 114635606
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(3,4-dichlorophenyl)ethanol
CID 114643302

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol?
The IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol (CID 115834843) is 1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol.
What is the SMILES notation for 1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol?
The canonical SMILES for 1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol is CCCCCCCCCCCC(O)c1c(Cl)cnn1CC.
What is the InChIKey of 1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol?
The InChIKey is NHNLOYYIIHDWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31ClN2O/c1-3-5-6-7-8-9-10-11-12-13-16(21)17-15(18)14-19-20(17)4-2/h14,16,21H,3-13H2,1-2H3.
What are the key properties of 1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol?
1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol has a molecular weight of 314.90 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethylpyrazol-5-yl)dodecan-1-ol is sourced from PubChem (CID 115834843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).