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

C17H19F2N3O5S — CID 156875882

IUPACtert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(S(=O)(=O)c3cccc(OC(F)F)c3)nc2C1
InChIInChI=1S/C17H19F2N3O5S/c1-17(2,3)27-16(23)21-8-11-9-22(20-14(11)10-21)28(24,25)13-6-4-5-12(7-13)26-15(18)19/h4-7,9,15H,8,10H2,1-3H3
InChIKeySZINLILAFKXOCV-UHFFFAOYSA-N
MW415.42 g/mol
LogP2.97
Rot. Bonds4

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

tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 156875882) has the molecular formula C17H19F2N3O5S and a molecular weight of 415.42 g/mol. Its IUPAC name is tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID156875882
Molecular FormulaC17H19F2N3O5S
Molecular Weight415.42 g/mol
Exact Mass415.10
IUPAC Nametert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(S(=O)(=O)c3cccc(OC(F)F)c3)nc2C1
InChIInChI=1S/C17H19F2N3O5S/c1-17(2,3)27-16(23)21-8-11-9-22(20-14(11)10-21)28(24,25)13-6-4-5-12(7-13)26-15(18)19/h4-7,9,15H,8,10H2,1-3H3
InChIKeySZINLILAFKXOCV-UHFFFAOYSA-N
XLogP2.97
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 118743922
CID 118743922
CID 156875618
CID 156875618
CID 156875624
CID 156875624
CID 156875656
CID 156875656
CID 156875716
CID 156875716
CID 156875780
CID 156875780
CID 156875802
CID 156875802
CID 156875905
CID 156875905
CID 156876003
CID 156876003
CID 166782751
CID 166782751
CID 166782752
CID 166782752
CID 166782753
CID 166782753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 156875882) is tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cn(S(=O)(=O)c3cccc(OC(F)F)c3)nc2C1.
What is the InChIKey of tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is SZINLILAFKXOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O5S/c1-17(2,3)27-16(23)21-8-11-9-22(20-14(11)10-21)28(24,25)13-6-4-5-12(7-13)26-15(18)19/h4-7,9,15H,8,10H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 415.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 156875882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).