ethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate

C9H14N2O3 — CID 12520024

IUPACethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(C)c1CO
InChIInChI=1S/C9H14N2O3/c1-4-14-9(13)8-6(2)10-11(3)7(8)5-12/h12H,4-5H2,1-3H3
InChIKeyWYKAPAAAMSTNDU-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.40
Rot. Bonds3

About ethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate

ethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 12520024) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate
PubChem CID12520024
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(C)c1CO
InChIInChI=1S/C9H14N2O3/c1-4-14-9(13)8-6(2)10-11(3)7(8)5-12/h12H,4-5H2,1-3H3
InChIKeyWYKAPAAAMSTNDU-UHFFFAOYSA-N
XLogP0.40
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate (CID 12520024) is ethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(C)c1CO.
What is the InChIKey of ethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is WYKAPAAAMSTNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-14-9(13)8-6(2)10-11(3)7(8)5-12/h12H,4-5H2,1-3H3.
What are the key properties of ethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate?
ethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(hydroxymethyl)-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 12520024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).