tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate

C12H18F2N4O2 — CID 177175661

IUPACtert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(N)c(C(F)F)n2)C1
InChIInChI=1S/C12H18F2N4O2/c1-12(2,3)20-11(19)17-4-7(5-17)18-6-8(15)9(16-18)10(13)14/h6-7,10H,4-5,15H2,1-3H3
InChIKeyDUQRGBKQZKXOSH-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.19
Rot. Bonds2

About tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 177175661) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID177175661
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Nametert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(N)c(C(F)F)n2)C1
InChIInChI=1S/C12H18F2N4O2/c1-12(2,3)20-11(19)17-4-7(5-17)18-6-8(15)9(16-18)10(13)14/h6-7,10H,4-5,15H2,1-3H3
InChIKeyDUQRGBKQZKXOSH-UHFFFAOYSA-N
XLogP2.19
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate (CID 177175661) is tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(N)c(C(F)F)n2)C1.
What is the InChIKey of tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is DUQRGBKQZKXOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c1-12(2,3)20-11(19)17-4-7(5-17)18-6-8(15)9(16-18)10(13)14/h6-7,10H,4-5,15H2,1-3H3.
What are the key properties of tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-amino-3-(difluoromethyl)pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 177175661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).