tert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate

C12H18F2N4O2 — CID 135307916

IUPACtert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(N)cn2)C(F)(F)C1
InChIInChI=1S/C12H18F2N4O2/c1-11(2,3)20-10(19)17-6-9(12(13,14)7-17)18-5-8(15)4-16-18/h4-5,9H,6-7,15H2,1-3H3
InChIKeyQMPSAVUZUXZUHD-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.89
Rot. Bonds1

About tert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate

tert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 135307916) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is tert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate
PubChem CID135307916
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Nametert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(N)cn2)C(F)(F)C1
InChIInChI=1S/C12H18F2N4O2/c1-11(2,3)20-10(19)17-6-9(12(13,14)7-17)18-5-8(15)4-16-18/h4-5,9H,6-7,15H2,1-3H3
InChIKeyQMPSAVUZUXZUHD-UHFFFAOYSA-N
XLogP1.89
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate (CID 135307916) is tert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(N)cn2)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate?
The InChIKey is QMPSAVUZUXZUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c1-11(2,3)20-10(19)17-6-9(12(13,14)7-17)18-5-8(15)4-16-18/h4-5,9H,6-7,15H2,1-3H3.
What are the key properties of tert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate?
tert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminopyrazol-1-yl)-3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 135307916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).