ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate

C15H26N2O3 — CID 83093839

IUPACethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C15H26N2O3/c1-7-10(14(19)20-8-2)12(18)11-9-17(6)16-13(11)15(3,4)5/h9-10,12,18H,7-8H2,1-6H3
InChIKeyUTCZXWFKORLAPR-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.34
Rot. Bonds5

About ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate

ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate (PubChem CID 83093839) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate
PubChem CID83093839
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nameethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1cn(C)nc1C(C)(C)C
InChIInChI=1S/C15H26N2O3/c1-7-10(14(19)20-8-2)12(18)11-9-17(6)16-13(11)15(3,4)5/h9-10,12,18H,7-8H2,1-6H3
InChIKeyUTCZXWFKORLAPR-UHFFFAOYSA-N
XLogP2.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-hydroxypropanoic acid
CID 83088962
methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-hydroxyacetate
CID 83090437
butyl 4-(3-tert-butyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate
CID 83092247
ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-oxoacetate
CID 66020599
4-amino-3-(3-tert-butyl-1-methylpyrazol-4-yl)-4-methylpentanoic acid
CID 83094443
3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-(methylamino)propanoic acid
CID 83095088
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-[formyl(propyl)amino]acetic acid
CID 83089783
(3-tert-butyl-1-methylpyrazol-4-yl)-phenylmethanol
CID 83090018
(2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid
CID 166302035
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylpropylamino)acetic acid
CID 83088868
4-amino-3-(3-tert-butyl-1-methylpyrazol-4-yl)-4-methylpentan-1-ol
CID 83094621
ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate
CID 62394555

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate?
The IUPAC name of ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate (CID 83093839) is ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate.
What is the SMILES notation for ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate?
The canonical SMILES for ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate is CCOC(=O)C(CC)C(O)c1cn(C)nc1C(C)(C)C.
What is the InChIKey of ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate?
The InChIKey is UTCZXWFKORLAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-7-10(14(19)20-8-2)12(18)11-9-17(6)16-13(11)15(3,4)5/h9-10,12,18H,7-8H2,1-6H3.
What are the key properties of ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate?
ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate has a molecular weight of 282.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-tert-butyl-1-methylpyrazol-4-yl)-hydroxymethyl]butanoate is sourced from PubChem (CID 83093839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).