ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid

C18H28N4O6 — CID 160900881

IUPACethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1cc(O)cn1.CCOC(=O)C(C(C)C)n1cc(O)cn1
InChIInChI=1S/C10H16N2O3.C8H12N2O3/c1-4-15-10(14)9(7(2)3)12-6-8(13)5-11-12;1-5(2)7(8(12)13)10-4-6(11)3-9-10/h5-7,9,13H,4H2,1-3H3;3-5,7,11H,1-2H3,(H,12,13)
InChIKeySPMFXLPTVHGQRP-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.22
Rot. Bonds7

About ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid

ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid (PubChem CID 160900881) has the molecular formula C18H28N4O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Nameethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid
PubChem CID160900881
Molecular FormulaC18H28N4O6
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Nameethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1cc(O)cn1.CCOC(=O)C(C(C)C)n1cc(O)cn1
InChIInChI=1S/C10H16N2O3.C8H12N2O3/c1-4-15-10(14)9(7(2)3)12-6-8(13)5-11-12;1-5(2)7(8(12)13)10-4-6(11)3-9-10/h5-7,9,13H,4H2,1-3H3;3-5,7,11H,1-2H3,(H,12,13)
InChIKeySPMFXLPTVHGQRP-UHFFFAOYSA-N
XLogP2.22
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid?
The IUPAC name of ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid (CID 160900881) is ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid?
The canonical SMILES for ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)n1cc(O)cn1.CCOC(=O)C(C(C)C)n1cc(O)cn1.
What is the InChIKey of ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid?
The InChIKey is SPMFXLPTVHGQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3.C8H12N2O3/c1-4-15-10(14)9(7(2)3)12-6-8(13)5-11-12;1-5(2)7(8(12)13)10-4-6(11)3-9-10/h5-7,9,13H,4H2,1-3H3;3-5,7,11H,1-2H3,(H,12,13).
What are the key properties of ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid?
ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid has a molecular weight of 396.44 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 160900881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).