2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol

C13H23ClN2O2 — CID 79450201

IUPAC2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCCc1nn(C)c(CC(CO)(CO)C(C)C)c1Cl
InChIInChI=1S/C13H23ClN2O2/c1-5-10-12(14)11(16(4)15-10)6-13(7-17,8-18)9(2)3/h9,17-18H,5-8H2,1-4H3
InChIKeyUMNGBZPSEHXWLR-UHFFFAOYSA-N
MW274.79 g/mol
LogP1.81
Rot. Bonds6

About 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol

2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol (PubChem CID 79450201) has the molecular formula C13H23ClN2O2 and a molecular weight of 274.79 g/mol. Its IUPAC name is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
PubChem CID79450201
Molecular FormulaC13H23ClN2O2
Molecular Weight274.79 g/mol
Exact Mass274.14
IUPAC Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCCc1nn(C)c(CC(CO)(CO)C(C)C)c1Cl
InChIInChI=1S/C13H23ClN2O2/c1-5-10-12(14)11(16(4)15-10)6-13(7-17,8-18)9(2)3/h9,17-18H,5-8H2,1-4H3
InChIKeyUMNGBZPSEHXWLR-UHFFFAOYSA-N
XLogP1.81
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 79449846
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2,2-dimethylpropan-1-ol
CID 66026714
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylhexan-1-ol
CID 66058287
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-N,2,3-trimethylbutan-1-amine
CID 83159740
4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033404
1-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-methylpropan-2-ol
CID 66037920
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-hydroxy-2-methylpropanal
CID 66037669
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
CID 112565954
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-2,3-dimethylbutan-2-ol
CID 114228361
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974525
4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole
CID 83143178

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol (CID 79450201) is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol is CCc1nn(C)c(CC(CO)(CO)C(C)C)c1Cl.
What is the InChIKey of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol?
The InChIKey is UMNGBZPSEHXWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O2/c1-5-10-12(14)11(16(4)15-10)6-13(7-17,8-18)9(2)3/h9,17-18H,5-8H2,1-4H3.
What are the key properties of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol?
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol has a molecular weight of 274.79 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 79450201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).