tert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C15H19F2N5O4S — CID 164872310

IUPACtert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(S(=O)(=O)c3cn(CC(F)F)cn3)nc2C1
InChIInChI=1S/C15H19F2N5O4S/c1-15(2,3)26-14(23)21-4-10-5-22(19-11(10)6-21)27(24,25)13-8-20(9-18-13)7-12(16)17/h5,8-9,12H,4,6-7H2,1-3H3
InChIKeyRTOCVHFKFGIIDW-UHFFFAOYSA-N
MW403.41 g/mol
LogP1.83
Rot. Bonds4

About tert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 164872310) has the molecular formula C15H19F2N5O4S and a molecular weight of 403.41 g/mol. Its IUPAC name is tert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID164872310
Molecular FormulaC15H19F2N5O4S
Molecular Weight403.41 g/mol
Exact Mass403.11
IUPAC Nametert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(S(=O)(=O)c3cn(CC(F)F)cn3)nc2C1
InChIInChI=1S/C15H19F2N5O4S/c1-15(2,3)26-14(23)21-4-10-5-22(19-11(10)6-21)27(24,25)13-8-20(9-18-13)7-12(16)17/h5,8-9,12H,4,6-7H2,1-3H3
InChIKeyRTOCVHFKFGIIDW-UHFFFAOYSA-N
XLogP1.83
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 164872310) is tert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cn(S(=O)(=O)c3cn(CC(F)F)cn3)nc2C1.
What is the InChIKey of tert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is RTOCVHFKFGIIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5O4S/c1-15(2,3)26-14(23)21-4-10-5-22(19-11(10)6-21)27(24,25)13-8-20(9-18-13)7-12(16)17/h5,8-9,12H,4,6-7H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2,2-difluoroethyl)imidazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 164872310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).