4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid

C12H18N4O5S — CID 174771134

IUPAC4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCC(C)(C)NC(=O)C1c2cnn(S(C)(=O)=O)c2CN1C(=O)O
InChIInChI=1S/C12H18N4O5S/c1-12(2,3)14-10(17)9-7-5-13-16(22(4,20)21)8(7)6-15(9)11(18)19/h5,9H,6H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyYRLCBWRJLGAEGR-UHFFFAOYSA-N
MW330.37 g/mol
LogP0.14
Rot. Bonds2

About 4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid

4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid (PubChem CID 174771134) has the molecular formula C12H18N4O5S and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
PubChem CID174771134
Molecular FormulaC12H18N4O5S
Molecular Weight330.37 g/mol
Exact Mass330.10
IUPAC Name4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESCC(C)(C)NC(=O)C1c2cnn(S(C)(=O)=O)c2CN1C(=O)O
InChIInChI=1S/C12H18N4O5S/c1-12(2,3)14-10(17)9-7-5-13-16(22(4,20)21)8(7)6-15(9)11(18)19/h5,9H,6H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyYRLCBWRJLGAEGR-UHFFFAOYSA-N
XLogP0.14
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-dimethyl-5-[2-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-oxoethyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 178314310
(4R)-N-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxamide
CID 141411241
(4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxamide
CID 141411251
(4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxamide
CID 141411255
1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxamide
CID 141411275
tert-butyl (4R)-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 152119661
tert-butyl (4S)-4-carbamoyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 152440729
tert-butyl (4R)-4-carbamoyl-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 153940572
N-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxamide
CID 174771124
4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 174771393
3-Tert-butyl-4-(methylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
CID 174771394
1-Tert-butyl-4-(methylcarbamoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 174771395

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The IUPAC name of 4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid (CID 174771134) is 4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid is CC(C)(C)NC(=O)C1c2cnn(S(C)(=O)=O)c2CN1C(=O)O.
What is the InChIKey of 4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The InChIKey is YRLCBWRJLGAEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5S/c1-12(2,3)14-10(17)9-7-5-13-16(22(4,20)21)8(7)6-15(9)11(18)19/h5,9H,6H2,1-4H3,(H,14,17)(H,18,19).
What are the key properties of 4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid?
4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid has a molecular weight of 330.37 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylcarbamoyl)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 174771134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).