tert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C12H17F2N3O2 — CID 135234293

IUPACtert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(CC(F)F)nc2C1
InChIInChI=1S/C12H17F2N3O2/c1-12(2,3)19-11(18)16-4-8-5-17(7-10(13)14)15-9(8)6-16/h5,10H,4,6-7H2,1-3H3
InChIKeyXJWYMSPSYKPZGP-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.40
Rot. Bonds2

About tert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 135234293) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is tert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID135234293
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Nametert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(CC(F)F)nc2C1
InChIInChI=1S/C12H17F2N3O2/c1-12(2,3)19-11(18)16-4-8-5-17(7-10(13)14)15-9(8)6-16/h5,10H,4,6-7H2,1-3H3
InChIKeyXJWYMSPSYKPZGP-UHFFFAOYSA-N
XLogP2.40
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 135234293) is tert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cn(CC(F)F)nc2C1.
What is the InChIKey of tert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is XJWYMSPSYKPZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-12(2,3)19-11(18)16-4-8-5-17(7-10(13)14)15-9(8)6-16/h5,10H,4,6-7H2,1-3H3.
What are the key properties of tert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 273.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2-difluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 135234293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).