ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate

C15H17FN2O3 — CID 81494829

IUPACethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c(F)cc2C(C)O)c1
InChIInChI=1S/C15H17FN2O3/c1-4-21-15(20)11-7-17-18(8-11)14-5-9(2)13(16)6-12(14)10(3)19/h5-8,10,19H,4H2,1-3H3
InChIKeyNHUHEFXKBGTCHG-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.55
Rot. Bonds4

About ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate

ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate (PubChem CID 81494829) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate
PubChem CID81494829
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Nameethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)c(F)cc2C(C)O)c1
InChIInChI=1S/C15H17FN2O3/c1-4-21-15(20)11-7-17-18(8-11)14-5-9(2)13(16)6-12(14)10(3)19/h5-8,10,19H,4H2,1-3H3
InChIKeyNHUHEFXKBGTCHG-UHFFFAOYSA-N
XLogP2.55
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate (CID 81494829) is ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c(F)cc2C(C)O)c1.
What is the InChIKey of ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate?
The InChIKey is NHUHEFXKBGTCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-4-21-15(20)11-7-17-18(8-11)14-5-9(2)13(16)6-12(14)10(3)19/h5-8,10,19H,4H2,1-3H3.
What are the key properties of ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate?
ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate has a molecular weight of 292.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-fluoro-2-(1-hydroxyethyl)-5-methylphenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 81494829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).