ethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate

C14H15FN2O3 — CID 67168143

IUPACethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2c(F)cccc2CO)nc1C
InChIInChI=1S/C14H15FN2O3/c1-3-20-14(19)11-7-17(16-9(11)2)13-10(8-18)5-4-6-12(13)15/h4-7,18H,3,8H2,1-2H3
InChIKeyORPWOVUHFGZFRO-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.99
Rot. Bonds4

About ethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate

ethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate (PubChem CID 67168143) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is ethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate
PubChem CID67168143
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Nameethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2c(F)cccc2CO)nc1C
InChIInChI=1S/C14H15FN2O3/c1-3-20-14(19)11-7-17(16-9(11)2)13-10(8-18)5-4-6-12(13)15/h4-7,18H,3,8H2,1-2H3
InChIKeyORPWOVUHFGZFRO-UHFFFAOYSA-N
XLogP1.99
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate (CID 67168143) is ethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2c(F)cccc2CO)nc1C.
What is the InChIKey of ethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is ORPWOVUHFGZFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-3-20-14(19)11-7-17(16-9(11)2)13-10(8-18)5-4-6-12(13)15/h4-7,18H,3,8H2,1-2H3.
What are the key properties of ethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate?
ethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 278.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-fluoro-6-(hydroxymethyl)phenyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 67168143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).