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

C17H19F2N3O4S — CID 156875802

IUPACtert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(S(=O)c3cccc(OC(F)F)c3)nc2C1
InChIInChI=1S/C17H19F2N3O4S/c1-17(2,3)26-16(23)21-8-11-9-22(20-14(11)10-21)27(24)13-6-4-5-12(7-13)25-15(18)19/h4-7,9,15H,8,10H2,1-3H3
InChIKeyGLBWXVCUDNXQCR-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.31
Rot. Bonds4

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

tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 156875802) has the molecular formula C17H19F2N3O4S and a molecular weight of 399.42 g/mol. Its IUPAC name is tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID156875802
Molecular FormulaC17H19F2N3O4S
Molecular Weight399.42 g/mol
Exact Mass399.11
IUPAC Nametert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(S(=O)c3cccc(OC(F)F)c3)nc2C1
InChIInChI=1S/C17H19F2N3O4S/c1-17(2,3)26-16(23)21-8-11-9-22(20-14(11)10-21)27(24)13-6-4-5-12(7-13)25-15(18)19/h4-7,9,15H,8,10H2,1-3H3
InChIKeyGLBWXVCUDNXQCR-UHFFFAOYSA-N
XLogP3.31
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[1-(3-methoxyphenyl)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156635001
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155591357
tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875796
tert-butyl 2-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 129155278
tert-butyl N-[1-(2-chlorophenyl)-2-[2-[(7-methyl-7-nitroso-7λ4-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-yl)sulfinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl]carbamate
CID 166782774
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate
CID 68659021
tert-butyl 2-[4-chloro-6-(4-methoxyphenyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 171470149
tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate
CID 177205356
tert-butyl 2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 174146412
tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 178142089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 156875802) is tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cn(S(=O)c3cccc(OC(F)F)c3)nc2C1.
What is the InChIKey of tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is GLBWXVCUDNXQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O4S/c1-17(2,3)26-16(23)21-8-11-9-22(20-14(11)10-21)27(24)13-6-4-5-12(7-13)25-15(18)19/h4-7,9,15H,8,10H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 156875802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).