tert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate

C12H15F3N4O2 — CID 162755963

IUPACtert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate
SMILESCC(n1ncc(C#N)c1NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c1-7(12(13,14)15)19-9(8(5-16)6-17-19)18-10(20)21-11(2,3)4/h6-7H,1-4H3,(H,18,20)
InChIKeyAFTHKOCKYQCYBS-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate

tert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate (PubChem CID 162755963) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is tert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate
PubChem CID162755963
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Nametert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate
SMILESCC(n1ncc(C#N)c1NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c1-7(12(13,14)15)19-9(8(5-16)6-17-19)18-10(20)21-11(2,3)4/h6-7H,1-4H3,(H,18,20)
InChIKeyAFTHKOCKYQCYBS-UHFFFAOYSA-N
XLogP3.23
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]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-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate (CID 162755963) is tert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate is CC(n1ncc(C#N)c1NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate?
The InChIKey is AFTHKOCKYQCYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-7(12(13,14)15)19-9(8(5-16)6-17-19)18-10(20)21-11(2,3)4/h6-7H,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate?
tert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate has a molecular weight of 304.27 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 162755963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).