tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate

C14H15F3N4O2 — CID 169213488

IUPACtert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(-c2ccncc2)c1C(F)(F)F
InChIInChI=1S/C14H15F3N4O2/c1-13(2,3)23-12(22)20-10-8-19-21(11(10)14(15,16)17)9-4-6-18-7-5-9/h4-8H,1-3H3,(H,20,22)
InChIKeyQMFBHKXGKXKGTN-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.63
Rot. Bonds2

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

tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 169213488) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID169213488
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Nametert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(-c2ccncc2)c1C(F)(F)F
InChIInChI=1S/C14H15F3N4O2/c1-13(2,3)23-12(22)20-10-8-19-21(11(10)14(15,16)17)9-4-6-18-7-5-9/h4-8H,1-3H3,(H,20,22)
InChIKeyQMFBHKXGKXKGTN-UHFFFAOYSA-N
XLogP3.63
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 176658830
tert-butyl N-[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamate
CID 86775149
tert-butyl N-(5-cyclopropyl-1-pyridin-3-ylpyrazol-4-yl)carbamate
CID 169213375
tert-butyl N-(3-tert-butyl-4-pyridinyl)carbamate
CID 19871466
tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
CID 163333240
tert-butyl N-(1-fluorosulfanyl-5-methylpyrazol-4-yl)carbamate;ethane
CID 142427527
tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl N-[3-(2-fluoroethyl)-4-pyridinyl]carbamate
CID 86706800
tert-butyl N-(5-bromo-1-methylpyrazol-4-yl)carbamate
CID 146155648
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(3,4-dichlorophenyl)urea
CID 21104983
tert-butyl N-[3-(methylcarbamoyl)-4-pyridinyl]carbamate
CID 58835250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 169213488) is tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cnn(-c2ccncc2)c1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is QMFBHKXGKXKGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-13(2,3)23-12(22)20-10-8-19-21(11(10)14(15,16)17)9-4-6-18-7-5-9/h4-8H,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 328.29 g/mol, XLogP of 3.63, 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-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 169213488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).