tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate

C18H21F3N4O3 — CID 146203555

IUPACtert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESCC(=O)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C18H21F3N4O3/c1-11(26)15-13(5-6-14(24-15)18(19,20)21)10-25-9-12(8-23-25)7-22-16(27)28-17(2,3)4/h5-6,8-9H,7,10H2,1-4H3,(H,22,27)
InChIKeyCABDXRZKPXJIIJ-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate (PubChem CID 146203555) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate
PubChem CID146203555
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Nametert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESCC(=O)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C18H21F3N4O3/c1-11(26)15-13(5-6-14(24-15)18(19,20)21)10-25-9-12(8-23-25)7-22-16(27)28-17(2,3)4/h5-6,8-9H,7,10H2,1-4H3,(H,22,27)
InChIKeyCABDXRZKPXJIIJ-UHFFFAOYSA-N
XLogP3.57
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate with MolForge

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Related Compounds

[1-[[2-prop-1-en-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylcarbamic acid
CID 146194133
tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 110006016
tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 122536420
[1-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine
CID 146195107
[1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine
CID 146194144
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
CID 137356809
tert-butyl N-[(2R)-2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
CID 129409449
tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
CID 86716241
tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
CID 107241305
tert-butyl N-[2-[(1-propylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 103740168
3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 131617499
tert-butyl N-[(6-tert-butylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546900

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate (CID 146203555) is tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate is CC(=O)c1nc(C(F)(F)F)ccc1Cn1cc(CNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate?
The InChIKey is CABDXRZKPXJIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-11(26)15-13(5-6-14(24-15)18(19,20)21)10-25-9-12(8-23-25)7-22-16(27)28-17(2,3)4/h5-6,8-9H,7,10H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate has a molecular weight of 398.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 146203555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).