tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate

C14H14F4N4O2 — CID 176658830

IUPACtert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(-c2ccc(F)cn2)c1C(F)(F)F
InChIInChI=1S/C14H14F4N4O2/c1-13(2,3)24-12(23)21-9-7-20-22(11(9)14(16,17)18)10-5-4-8(15)6-19-10/h4-7H,1-3H3,(H,21,23)
InChIKeyJHHZUEZTBWTHIP-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.77
Rot. Bonds2

About tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate

tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 176658830) has the molecular formula C14H14F4N4O2 and a molecular weight of 346.28 g/mol. Its IUPAC name is tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID176658830
Molecular FormulaC14H14F4N4O2
Molecular Weight346.28 g/mol
Exact Mass346.11
IUPAC Nametert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(-c2ccc(F)cn2)c1C(F)(F)F
InChIInChI=1S/C14H14F4N4O2/c1-13(2,3)24-12(23)21-9-7-20-22(11(9)14(16,17)18)10-5-4-8(15)6-19-10/h4-7H,1-3H3,(H,21,23)
InChIKeyJHHZUEZTBWTHIP-UHFFFAOYSA-N
XLogP3.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 169213488
tert-butyl N-[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamate
CID 86775149
tert-butyl N-(2,5-difluorophenyl)carbamate
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tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
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tert-butyl N-[(5-fluoro-2-pyridinyl)amino]carbamate
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tert-butyl N-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-4-yl]carbamate
CID 90215384
tert-butyl N-(1-fluorosulfanyl-5-methylpyrazol-4-yl)carbamate;ethane
CID 142427527
tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
tert-butyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 65142733
tert-butyl N-[6-(5-fluoro-2-pyridinyl)-2-pyridinyl]carbamate
CID 171682686
tert-butyl N-(5-bromo-1-methylpyrazol-4-yl)carbamate
CID 146155648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 176658830) is tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cnn(-c2ccc(F)cn2)c1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is JHHZUEZTBWTHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N4O2/c1-13(2,3)24-12(23)21-9-7-20-22(11(9)14(16,17)18)10-5-4-8(15)6-19-10/h4-7H,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 346.28 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 176658830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).