tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate

C13H21F2N3O2 — CID 166163798

IUPACtert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1ccn(C(F)F)n1
InChIInChI=1S/C13H21F2N3O2/c1-8(2)10(16-12(19)20-13(3,4)5)9-6-7-18(17-9)11(14)15/h6-8,10-11H,1-5H3,(H,16,19)/t10-/m0/s1
InChIKeyWYIVUANHCUHTGW-JTQLQIEISA-N
MW289.33 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate

tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate (PubChem CID 166163798) has the molecular formula C13H21F2N3O2 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate
PubChem CID166163798
Molecular FormulaC13H21F2N3O2
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Nametert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1ccn(C(F)F)n1
InChIInChI=1S/C13H21F2N3O2/c1-8(2)10(16-12(19)20-13(3,4)5)9-6-7-18(17-9)11(14)15/h6-8,10-11H,1-5H3,(H,16,19)/t10-/m0/s1
InChIKeyWYIVUANHCUHTGW-JTQLQIEISA-N
XLogP3.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate (CID 166163798) is tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)c1ccn(C(F)F)n1.
What is the InChIKey of tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate?
The InChIKey is WYIVUANHCUHTGW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21F2N3O2/c1-8(2)10(16-12(19)20-13(3,4)5)9-6-7-18(17-9)11(14)15/h6-8,10-11H,1-5H3,(H,16,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate has a molecular weight of 289.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 166163798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).