3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid

C13H18N4O3 — CID 138003915

IUPAC3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCCn1cc(CN(C)Cc2noc(C)c2C(=O)O)cn1
InChIInChI=1S/C13H18N4O3/c1-4-17-7-10(5-14-17)6-16(3)8-11-12(13(18)19)9(2)20-15-11/h5,7H,4,6,8H2,1-3H3,(H,18,19)
InChIKeyLKCFWEGZMJLPIM-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.53
Rot. Bonds6

About 3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid

3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 138003915) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID138003915
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCCn1cc(CN(C)Cc2noc(C)c2C(=O)O)cn1
InChIInChI=1S/C13H18N4O3/c1-4-17-7-10(5-14-17)6-16(3)8-11-12(13(18)19)9(2)20-15-11/h5,7H,4,6,8H2,1-3H3,(H,18,19)
InChIKeyLKCFWEGZMJLPIM-UHFFFAOYSA-N
XLogP1.53
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid 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 3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid (CID 138003915) is 3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid is CCn1cc(CN(C)Cc2noc(C)c2C(=O)O)cn1.
What is the InChIKey of 3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is LKCFWEGZMJLPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-4-17-7-10(5-14-17)6-16(3)8-11-12(13(18)19)9(2)20-15-11/h5,7H,4,6,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 138003915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).