3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid

C13H20N4O5S — CID 174771394

IUPAC3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
SMILESCNC(=O)C1c2c(C(C)(C)C)nn(S(C)(=O)=O)c2CN1C(=O)O
InChIInChI=1S/C13H20N4O5S/c1-13(2,3)10-8-7(17(15-10)23(5,21)22)6-16(12(19)20)9(8)11(18)14-4/h9H,6H2,1-5H3,(H,14,18)(H,19,20)
InChIKeyGNTOKJAMIMYPJK-UHFFFAOYSA-N
MW344.39 g/mol
LogP0.27
Rot. Bonds2

About 3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid

3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid (PubChem CID 174771394) has the molecular formula C13H20N4O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
PubChem CID174771394
Molecular FormulaC13H20N4O5S
Molecular Weight344.39 g/mol
Exact Mass344.12
IUPAC Name3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
SMILESCNC(=O)C1c2c(C(C)(C)C)nn(S(C)(=O)=O)c2CN1C(=O)O
InChIInChI=1S/C13H20N4O5S/c1-13(2,3)10-8-7(17(15-10)23(5,21)22)6-16(12(19)20)9(8)11(18)14-4/h9H,6H2,1-5H3,(H,14,18)(H,19,20)
InChIKeyGNTOKJAMIMYPJK-UHFFFAOYSA-N
XLogP0.27
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-3-tert-butyl-N-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxamide
CID 141411248
(4R)-3-tert-butyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxamide
CID 141411257
4-(Tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 174771134
3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid
CID 174771411
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(methylsulfonyl)-L-prolinamide
CID 118774144

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid (CID 174771394) is 3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid is CNC(=O)C1c2c(C(C)(C)C)nn(S(C)(=O)=O)c2CN1C(=O)O.
What is the InChIKey of 3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
The InChIKey is GNTOKJAMIMYPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5S/c1-13(2,3)10-8-7(17(15-10)23(5,21)22)6-16(12(19)20)9(8)11(18)14-4/h9H,6H2,1-5H3,(H,14,18)(H,19,20).
What are the key properties of 3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid has a molecular weight of 344.39 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid is sourced from PubChem (CID 174771394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).