ethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate

C18H22FN3O4 — CID 66766848

IUPACethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CN2CCOCC2)n(C)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C18H22FN3O4/c1-3-26-18(24)16-15(12-21-8-10-25-11-9-21)20(2)22(17(16)23)14-6-4-13(19)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyJTZNWONOSXFPQK-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.32
Rot. Bonds5

About ethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate

ethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate (PubChem CID 66766848) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate
PubChem CID66766848
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Nameethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CN2CCOCC2)n(C)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C18H22FN3O4/c1-3-26-18(24)16-15(12-21-8-10-25-11-9-21)20(2)22(17(16)23)14-6-4-13(19)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyJTZNWONOSXFPQK-UHFFFAOYSA-N
XLogP1.32
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate (CID 66766848) is ethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate is CCOC(=O)c1c(CN2CCOCC2)n(C)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate?
The InChIKey is JTZNWONOSXFPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-3-26-18(24)16-15(12-21-8-10-25-11-9-21)20(2)22(17(16)23)14-6-4-13(19)5-7-14/h4-7H,3,8-12H2,1-2H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate?
ethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate has a molecular weight of 363.39 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-2-methyl-3-(morpholin-4-ylmethyl)-5-oxopyrazole-4-carboxylate is sourced from PubChem (CID 66766848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).