ethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate

C14H15FN2O3 — CID 142790119

IUPACethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(C(O)F)c2)nc1C
InChIInChI=1S/C14H15FN2O3/c1-3-20-14(19)12-8-17(16-9(12)2)11-6-4-5-10(7-11)13(15)18/h4-8,13,18H,3H2,1-2H3
InChIKeyIANFUTSVWNWFLS-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.32
Rot. Bonds4

About ethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate

ethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate (PubChem CID 142790119) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is ethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate
PubChem CID142790119
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Nameethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(C(O)F)c2)nc1C
InChIInChI=1S/C14H15FN2O3/c1-3-20-14(19)12-8-17(16-9(12)2)11-6-4-5-10(7-11)13(15)18/h4-8,13,18H,3H2,1-2H3
InChIKeyIANFUTSVWNWFLS-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate (CID 142790119) is ethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2cccc(C(O)F)c2)nc1C.
What is the InChIKey of ethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is IANFUTSVWNWFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-3-20-14(19)12-8-17(16-9(12)2)11-6-4-5-10(7-11)13(15)18/h4-8,13,18H,3H2,1-2H3.
What are the key properties of ethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate?
ethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 278.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[fluoro(hydroxy)methyl]phenyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 142790119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).