propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate

C13H22N2O3 — CID 112670847

IUPACpropyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate
SMILESCCCOC(=O)CCC(O)c1cn(C)nc1CC
InChIInChI=1S/C13H22N2O3/c1-4-8-18-13(17)7-6-12(16)10-9-15(3)14-11(10)5-2/h9,12,16H,4-8H2,1-3H3
InChIKeyRNBGOQQJVROXGI-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.75
Rot. Bonds7

About propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate

propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate (PubChem CID 112670847) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate.

Molecular Properties

Compound Namepropyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate
PubChem CID112670847
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namepropyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate
SMILESCCCOC(=O)CCC(O)c1cn(C)nc1CC
InChIInChI=1S/C13H22N2O3/c1-4-8-18-13(17)7-6-12(16)10-9-15(3)14-11(10)5-2/h9,12,16H,4-8H2,1-3H3
InChIKeyRNBGOQQJVROXGI-UHFFFAOYSA-N
XLogP1.75
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate
CID 83092247
methyl 3-(3-ethyl-1-methylpyrazol-4-yl)-3-hydroxy-2-methylpropanoate
CID 112671090
propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate
CID 83091822
propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate
CID 63668218
(3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid
CID 96758684
1-(3-ethyl-1-methylpyrazol-4-yl)decylhydrazine
CID 102813033
methyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(propan-2-ylamino)acetate
CID 112669747
1-(3-ethyl-1-methylpyrazol-4-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103006766
[1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-enyl]hydrazine
CID 102813156
methyl 3-(3-ethyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoate
CID 112671468
dipropyl (2R)-2-hydroxypentanedioate
CID 101034397
dipropyl 2-hydroxypentanedioate
CID 141161532

Frequently Asked Questions

What is the IUPAC name of propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate?
The IUPAC name of propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate (CID 112670847) is propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate.
What is the SMILES notation for propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate?
The canonical SMILES for propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate is CCCOC(=O)CCC(O)c1cn(C)nc1CC.
What is the InChIKey of propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate?
The InChIKey is RNBGOQQJVROXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-8-18-13(17)7-6-12(16)10-9-15(3)14-11(10)5-2/h9,12,16H,4-8H2,1-3H3.
What are the key properties of propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate?
propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate has a molecular weight of 254.33 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate is sourced from PubChem (CID 112670847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).