methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate

C12H20N2O3 — CID 79583860

IUPACmethyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1cnn(C)c1C
InChIInChI=1S/C12H20N2O3/c1-7(2)10(12(16)17-5)11(15)9-6-13-14(4)8(9)3/h6-7,10-11,15H,1-5H3
InChIKeyWRFIHEUGKASVRW-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.21
Rot. Bonds4

About methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate

methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate (PubChem CID 79583860) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate
PubChem CID79583860
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1cnn(C)c1C
InChIInChI=1S/C12H20N2O3/c1-7(2)10(12(16)17-5)11(15)9-6-13-14(4)8(9)3/h6-7,10-11,15H,1-5H3
InChIKeyWRFIHEUGKASVRW-UHFFFAOYSA-N
XLogP1.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate (CID 79583860) is methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(O)c1cnn(C)c1C.
What is the InChIKey of methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate?
The InChIKey is WRFIHEUGKASVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-7(2)10(12(16)17-5)11(15)9-6-13-14(4)8(9)3/h6-7,10-11,15H,1-5H3.
What are the key properties of methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate?
methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate has a molecular weight of 240.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylbutanoate is sourced from PubChem (CID 79583860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).