[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol

C8H13ClN2O — CID 86208237

IUPAC[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(CCCl)c(C)c1CO
InChIInChI=1S/C8H13ClN2O/c1-6-8(5-12)7(2)11(10-6)4-3-9/h12H,3-5H2,1-2H3
InChIKeyYBLNBAKZHIBZIE-UHFFFAOYSA-N
MW188.66 g/mol
LogP1.23
Rot. Bonds3

About [1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol

[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol (PubChem CID 86208237) has the molecular formula C8H13ClN2O and a molecular weight of 188.66 g/mol. Its IUPAC name is [1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol
PubChem CID86208237
Molecular FormulaC8H13ClN2O
Molecular Weight188.66 g/mol
Exact Mass188.07
IUPAC Name[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(CCCl)c(C)c1CO
InChIInChI=1S/C8H13ClN2O/c1-6-8(5-12)7(2)11(10-6)4-3-9/h12H,3-5H2,1-2H3
InChIKeyYBLNBAKZHIBZIE-UHFFFAOYSA-N
XLogP1.23
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(trimethyl-1H-pyrazol-4-yl)methanol
CID 7172184
1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 52908290
2-amino-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol
CID 16767727
1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethan-1-ol
CID 23005932
(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methanol
CID 7172183
1H-Pyrazole-4-methanol, 1,5-dimethyl-3-(trifluoromethyl)-
CID 59196731
1-(2-Chloroethyl)-5-methyl-4-hydroxymethylpyrazole
CID 124706619
1-Vinyl-3,5-dimethyl-4-hydroxymethylpyrazole
CID 129766519
[3,5-Dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methanol
CID 54961652
[3,5-Dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanol
CID 54962089
2,2,2-trifluoro-1-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol
CID 61644637
1-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanol
CID 62729807

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol?
The IUPAC name of [1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol (CID 86208237) is [1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol.
What is the SMILES notation for [1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol?
The canonical SMILES for [1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol is Cc1nn(CCCl)c(C)c1CO.
What is the InChIKey of [1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol?
The InChIKey is YBLNBAKZHIBZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O/c1-6-8(5-12)7(2)11(10-6)4-3-9/h12H,3-5H2,1-2H3.
What are the key properties of [1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol?
[1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol has a molecular weight of 188.66 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroethyl)-3,5-dimethylpyrazol-4-yl]methanol is sourced from PubChem (CID 86208237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).