2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol

C12H19ClN2O2 — CID 114638272

IUPAC2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol
SMILESC=CCCC(C)(O)c1c(Cl)cnn1CCOC
InChIInChI=1S/C12H19ClN2O2/c1-4-5-6-12(2,16)11-10(13)9-14-15(11)7-8-17-3/h4,9,16H,1,5-8H2,2-3H3
InChIKeyPDRLAIDLXAIIMV-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.36
Rot. Bonds7

About 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol

2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol (PubChem CID 114638272) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol.

Molecular Properties

Compound Name2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol
PubChem CID114638272
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol
SMILESC=CCCC(C)(O)c1c(Cl)cnn1CCOC
InChIInChI=1S/C12H19ClN2O2/c1-4-5-6-12(2,16)11-10(13)9-14-15(11)7-8-17-3/h4,9,16H,1,5-8H2,2-3H3
InChIKeyPDRLAIDLXAIIMV-UHFFFAOYSA-N
XLogP2.36
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-(propylamino)butan-2-ol
CID 114665955
1-(tert-butylamino)-2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]propan-2-ol
CID 114666096
1-amino-2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-2-ol
CID 114637806
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(1-methylcyclopropyl)ethanol
CID 114637042
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2-methylphenyl)ethanol
CID 114633352
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(3,5-difluorophenyl)ethanol
CID 114637006
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(3,4-dimethylphenyl)ethanol
CID 114633788
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(3-chlorophenyl)ethanol
CID 114633436
2-(4-bromo-1-methylpyrazol-5-yl)hex-5-en-2-ol
CID 114638271
4-chloro-1-(2-methoxyethyl)pyrazole-5-carbaldehyde
CID 114640195
2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]ethanol
CID 114662418
2-(4-chloro-1-propylpyrazol-5-yl)-4-(propan-2-ylamino)butan-2-ol
CID 114665970

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol?
The IUPAC name of 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol (CID 114638272) is 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol.
What is the SMILES notation for 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol?
The canonical SMILES for 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol is C=CCCC(C)(O)c1c(Cl)cnn1CCOC.
What is the InChIKey of 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol?
The InChIKey is PDRLAIDLXAIIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-4-5-6-12(2,16)11-10(13)9-14-15(11)7-8-17-3/h4,9,16H,1,5-8H2,2-3H3.
What are the key properties of 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol?
2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol has a molecular weight of 258.75 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]hex-5-en-2-ol is sourced from PubChem (CID 114638272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).