tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate

C18H22FN3O3 — CID 141260778

IUPACtert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2cc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C18H22FN3O3/c1-18(2,3)25-17(23)22-8-9-24-16(11-22)15-10-14(20-21-15)12-4-6-13(19)7-5-12/h4-7,10,16H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyOENPHOAFNJXNOL-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate

tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate (PubChem CID 141260778) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate
PubChem CID141260778
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Nametert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2cc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C18H22FN3O3/c1-18(2,3)25-17(23)22-8-9-24-16(11-22)15-10-14(20-21-15)12-4-6-13(19)7-5-12/h4-7,10,16H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyOENPHOAFNJXNOL-UHFFFAOYSA-N
XLogP3.52
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorobenzyl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]morpholine
CID 45201512
N-[(2S*,4R*,6S*)-2-benzyl-6-(5-tert-butyl-1H-pyrazol-3-yl)tetrahydro-2H-pyran-4-yl]acetamide
CID 50970864
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-pyridazin-3-ylphenyl)-1,3-oxazolidine-3-carboxylate
CID 58631046
tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate
CID 66780608
benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate
CID 67518422
1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone
CID 67991918
1-[4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]piperazin-1-yl]ethanone
CID 67991960
4-[2-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]ethyl]morpholine
CID 67991968
1-[4-[2-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]ethyl]piperazin-1-yl]ethanone
CID 67991973
4-[3-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]propyl]morpholine
CID 67991976
4-[2-[(3,4-difluorophenyl)-(5-methyl-1H-pyrazol-3-yl)methoxy]ethyl]morpholine
CID 67992015
3-{(Tert-butoxycarbonyl)(tetrahydro-2H-pyran-4-yl)amino}methyl-5-(3,5-difluorophenyl)-4-methoxymethyl-1H-pyrazole
CID 68684475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate (CID 141260778) is tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(c2cc(-c3ccc(F)cc3)n[nH]2)C1.
What is the InChIKey of tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate?
The InChIKey is OENPHOAFNJXNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-18(2,3)25-17(23)22-8-9-24-16(11-22)15-10-14(20-21-15)12-4-6-13(19)7-5-12/h4-7,10,16H,8-9,11H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate?
tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate is sourced from PubChem (CID 141260778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).