[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane

C16H24F5N3O2 — CID 169169338

IUPAC[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.Cc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)O
InChIInChI=1S/C13H19F2N3O2.C3H5F3/c1-7-9(8-5-13(14,15)6-8)17-18(12(2,3)4)10(7)16-11(19)20;1-2-3(4,5)6/h8,16H,5-6H2,1-4H3,(H,19,20);2H2,1H3
InChIKeyOZGLNAVDZIQXDV-UHFFFAOYSA-N
MW385.38 g/mol
LogP5.51
Rot. Bonds2

About [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane

[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane (PubChem CID 169169338) has the molecular formula C16H24F5N3O2 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane.

Molecular Properties

Compound Name[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane
PubChem CID169169338
Molecular FormulaC16H24F5N3O2
Molecular Weight385.38 g/mol
Exact Mass385.18
IUPAC Name[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane
SMILESCCC(F)(F)F.Cc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)O
InChIInChI=1S/C13H19F2N3O2.C3H5F3/c1-7-9(8-5-13(14,15)6-8)17-18(12(2,3)4)10(7)16-11(19)20;1-2-3(4,5)6/h8,16H,5-6H2,1-4H3,(H,19,20);2H2,1H3
InChIKeyOZGLNAVDZIQXDV-UHFFFAOYSA-N
XLogP5.51
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.38
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3-(trifluoromethyl)octanamide
CID 169169255
2,2-difluoroethyl N-[4-cyclobutyl-3-[3-fluoro-3-(fluoromethyl)-1-methylcyclobutyl]-1-methylpyrazol-5-yl]carbamate
CID 169169283
2,2-difluoroethyl N-[2-cyclobutyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamate
CID 169169293
N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-3,3-dimethylbutanamide
CID 169169295
2,2-difluoroethyl N-[4-cyclobutyl-5-[(1R)-2,2-difluorocyclopropyl]-2-methylpyrazol-3-yl]carbamate
CID 169169301
(2-fluoro-2-methylpropyl) N-[4-cyclopropyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
CID 169169306
(3,3-difluorocyclobutyl) N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
CID 169169315
(3,3-difluorocyclobutyl) N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]carbamate
CID 169169320
[3-(difluoromethyl)cyclobutyl] N-[3-(3,3-difluorocyclopentyl)-1-methyl-4-propan-2-ylpyrazol-5-yl]carbamate
CID 169169322
[2-Tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid
CID 169169339
[(1R)-2,2-difluorocyclopropyl]methyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
CID 169169355
2,2-dimethylpropyl N-[4-cyclobutyl-5-(3,3-difluorocyclobutyl)-2-methylpyrazol-3-yl]carbamate
CID 169169363

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane?
The IUPAC name of [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane (CID 169169338) is [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane.
What is the SMILES notation for [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane?
The canonical SMILES for [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane is CCC(F)(F)F.Cc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)O.
What is the InChIKey of [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane?
The InChIKey is OZGLNAVDZIQXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2.C3H5F3/c1-7-9(8-5-13(14,15)6-8)17-18(12(2,3)4)10(7)16-11(19)20;1-2-3(4,5)6/h8,16H,5-6H2,1-4H3,(H,19,20);2H2,1H3.
What are the key properties of [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane?
[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane has a molecular weight of 385.38 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]carbamic acid;1,1,1-trifluoropropane is sourced from PubChem (CID 169169338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).