ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate

C14H15FN2O3 — CID 81497688

IUPACethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(F)c2[C@H](C)O)c1
InChIInChI=1S/C14H15FN2O3/c1-3-20-14(19)10-7-16-17(8-10)12-6-4-5-11(15)13(12)9(2)18/h4-9,18H,3H2,1-2H3/t9-/m0/s1
InChIKeyVIUPDDHEANTJLS-VIFPVBQESA-N
MW278.28 g/mol
LogP2.24
Rot. Bonds4

About ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate

ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate (PubChem CID 81497688) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate
PubChem CID81497688
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Nameethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(F)c2[C@H](C)O)c1
InChIInChI=1S/C14H15FN2O3/c1-3-20-14(19)10-7-16-17(8-10)12-6-4-5-11(15)13(12)9(2)18/h4-9,18H,3H2,1-2H3/t9-/m0/s1
InChIKeyVIUPDDHEANTJLS-VIFPVBQESA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885
ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate
CID 81499120
ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate
CID 81494829
ethyl 1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
CID 81497590
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
CID 82970522
ethyl 1-[5-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
CID 82970596
ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate
CID 115992951
1-[1-(2-fluorophenyl)pyrazol-4-yl]propan-1-one
CID 134608302
ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate
CID 81497470
ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 107877235
ethyl 1-(2-amino-4-methylphenyl)pyrazole-4-carboxylate
CID 81498302

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate (CID 81497688) is ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(F)c2[C@H](C)O)c1.
What is the InChIKey of ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is VIUPDDHEANTJLS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-3-20-14(19)10-7-16-17(8-10)12-6-4-5-11(15)13(12)9(2)18/h4-9,18H,3H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate?
ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 278.28 g/mol, XLogP of 2.24, 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-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 81497688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).