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

C11H18N2O3 — CID 79583767

IUPACmethyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate
SMILESCCC(C(=O)OC)C(O)c1cnn(C)c1C
InChIInChI=1S/C11H18N2O3/c1-5-8(11(15)16-4)10(14)9-6-12-13(3)7(9)2/h6,8,10,14H,5H2,1-4H3
InChIKeyNODDQIMNCLWWCY-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.96
Rot. Bonds4

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

methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate (PubChem CID 79583767) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate
PubChem CID79583767
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate
SMILESCCC(C(=O)OC)C(O)c1cnn(C)c1C
InChIInChI=1S/C11H18N2O3/c1-5-8(11(15)16-4)10(14)9-6-12-13(3)7(9)2/h6,8,10,14H,5H2,1-4H3
InChIKeyNODDQIMNCLWWCY-UHFFFAOYSA-N
XLogP0.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate?
The IUPAC name of methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate (CID 79583767) is methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate.
What is the SMILES notation for methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate?
The canonical SMILES for methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate is CCC(C(=O)OC)C(O)c1cnn(C)c1C.
What is the InChIKey of methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate?
The InChIKey is NODDQIMNCLWWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-8(11(15)16-4)10(14)9-6-12-13(3)7(9)2/h6,8,10,14H,5H2,1-4H3.
What are the key properties of methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate?
methyl 2-[(1,5-dimethylpyrazol-4-yl)-hydroxymethyl]butanoate has a molecular weight of 226.28 g/mol, XLogP of 0.96, 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]butanoate is sourced from PubChem (CID 79583767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).