2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol

C13H21ClN2O — CID 102641943

IUPAC2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)Cc1c(Cl)c(CC)nn1CC
InChIInChI=1S/C13H21ClN2O/c1-5-10-12(14)11(16(7-3)15-10)8-13(4,6-2)9-17/h6,17H,2,5,7-9H2,1,3-4H3
InChIKeyJBWZHYMFXBYCSW-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.85
Rot. Bonds6

About 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol

2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol (PubChem CID 102641943) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
PubChem CID102641943
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)Cc1c(Cl)c(CC)nn1CC
InChIInChI=1S/C13H21ClN2O/c1-5-10-12(14)11(16(7-3)15-10)8-13(4,6-2)9-17/h6,17H,2,5,7-9H2,1,3-4H3
InChIKeyJBWZHYMFXBYCSW-UHFFFAOYSA-N
XLogP2.85
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.85
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

3-(4-chloro-1,3-diethylpyrazol-5-yl)-2,2-dimethylpropan-1-ol
CID 66026711
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid
CID 83148157
5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 102642292
4-chloro-5-[2-(chloromethyl)-2,3-dimethylbutyl]-1,3-diethylpyrazole
CID 83152816
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293882
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186716
2-(aminomethyl)-3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-cyclopropylpropan-1-ol
CID 106506603
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102640914
5-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-chloro-1,3-diethylpyrazole
CID 83150958
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methylbutan-1-ol
CID 66059584
1-amino-3-(4-chloro-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116548422
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2,2-dimethylpropan-1-ol
CID 66026714

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol?
The IUPAC name of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol (CID 102641943) is 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol.
What is the SMILES notation for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol?
The canonical SMILES for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol is C=CC(C)(CO)Cc1c(Cl)c(CC)nn1CC.
What is the InChIKey of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol?
The InChIKey is JBWZHYMFXBYCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-5-10-12(14)11(16(7-3)15-10)8-13(4,6-2)9-17/h6,17H,2,5,7-9H2,1,3-4H3.
What are the key properties of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol?
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol has a molecular weight of 256.78 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol is sourced from PubChem (CID 102641943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).