tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C10H15N3O2S — CID 169217625

IUPACtert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(S)nc2C1
InChIInChI=1S/C10H15N3O2S/c1-10(2,3)15-9(14)12-4-7-5-13(16)11-8(7)6-12/h5,16H,4,6H2,1-3H3
InChIKeyDPBZYUQERRCFJG-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.83
Rot. Bonds

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

tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 169217625) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID169217625
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Nametert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn(S)nc2C1
InChIInChI=1S/C10H15N3O2S/c1-10(2,3)15-9(14)12-4-7-5-13(16)11-8(7)6-12/h5,16H,4,6H2,1-3H3
InChIKeyDPBZYUQERRCFJG-UHFFFAOYSA-N
XLogP1.83
TPSA47.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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 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-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 164872076
tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155591357
tert-butyl 2-[1-(3-methoxyphenyl)ethyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156635001
tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 137495556
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 2-[3-(difluoromethoxy)phenyl]sulfinyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875802
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 169217625) is tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cn(S)nc2C1.
What is the InChIKey of tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is DPBZYUQERRCFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-10(2,3)15-9(14)12-4-7-5-13(16)11-8(7)6-12/h5,16H,4,6H2,1-3H3.
What are the key properties of tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 241.32 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 169217625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).