tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate

C17H20F3N3O4 — CID 171115701

IUPACtert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(-c2cc(OC(F)(F)F)ccc2O)cn1
InChIInChI=1S/C17H20F3N3O4/c1-16(2,3)27-15(25)21-6-7-23-10-11(9-22-23)13-8-12(4-5-14(13)24)26-17(18,19)20/h4-5,8-10,24H,6-7H2,1-3H3,(H,21,25)
InChIKeyNFJHXRWGRGKGPH-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate (PubChem CID 171115701) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate
PubChem CID171115701
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Nametert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(-c2cc(OC(F)(F)F)ccc2O)cn1
InChIInChI=1S/C17H20F3N3O4/c1-16(2,3)27-15(25)21-6-7-23-10-11(9-22-23)13-8-12(4-5-14(13)24)26-17(18,19)20/h4-5,8-10,24H,6-7H2,1-3H3,(H,21,25)
InChIKeyNFJHXRWGRGKGPH-UHFFFAOYSA-N
XLogP3.68
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[4-[4-cyano-2-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 170855209
2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid
CID 171906097
tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
CID 172914782
tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 171906287
tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate
CID 172909538
tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 172915281
tert-butyl 4-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171115707
methyl 4-amino-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate
CID 142411634
5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]thiophene-3-carboxylic acid
CID 170456846
tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 171394108
tert-butyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate
CID 170491286
(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid
CID 129250706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate (CID 171115701) is tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cc(-c2cc(OC(F)(F)F)ccc2O)cn1.
What is the InChIKey of tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate?
The InChIKey is NFJHXRWGRGKGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O4/c1-16(2,3)27-15(25)21-6-7-23-10-11(9-22-23)13-8-12(4-5-14(13)24)26-17(18,19)20/h4-5,8-10,24H,6-7H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate has a molecular weight of 387.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 171115701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).