ethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate

C18H22FN3O3 — CID 45225589

IUPACethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CN1CCOC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H22FN3O3/c1-2-24-18(23)17-14(10-20-21-17)11-22-7-8-25-16(12-22)9-13-3-5-15(19)6-4-13/h3-6,10,16H,2,7-9,11-12H2,1H3,(H,20,21)
InChIKeyKPFPYDMXEUBPOU-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.17
Rot. Bonds6

About ethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate

ethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate (PubChem CID 45225589) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate
PubChem CID45225589
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Nameethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CN1CCOC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H22FN3O3/c1-2-24-18(23)17-14(10-20-21-17)11-22-7-8-25-16(12-22)9-13-3-5-15(19)6-4-13/h3-6,10,16H,2,7-9,11-12H2,1H3,(H,20,21)
InChIKeyKPFPYDMXEUBPOU-UHFFFAOYSA-N
XLogP2.17
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate (CID 45225589) is ethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1CN1CCOC(Cc2ccc(F)cc2)C1.
What is the InChIKey of ethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is KPFPYDMXEUBPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-2-24-18(23)17-14(10-20-21-17)11-22-7-8-25-16(12-22)9-13-3-5-15(19)6-4-13/h3-6,10,16H,2,7-9,11-12H2,1H3,(H,20,21).
What are the key properties of ethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate?
ethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 45225589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).