(4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid

C13H19N3O4 — CID 20583547

IUPAC(4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESCCn1ncc2c1CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)O
InChIInChI=1S/C13H19N3O4/c1-5-16-9-7-15(12(19)20-13(2,3)4)10(11(17)18)8(9)6-14-16/h6,10H,5,7H2,1-4H3,(H,17,18)/t10-/m0/s1
InChIKeyTWVYVTSSBCWSKY-JTQLQIEISA-N
MW281.31 g/mol
LogP1.78
Rot. Bonds2

About (4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid

(4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid (PubChem CID 20583547) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid
PubChem CID20583547
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESCCn1ncc2c1CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)O
InChIInChI=1S/C13H19N3O4/c1-5-16-9-7-15(12(19)20-13(2,3)4)10(11(17)18)8(9)6-14-16/h6,10H,5,7H2,1-4H3,(H,17,18)/t10-/m0/s1
InChIKeyTWVYVTSSBCWSKY-JTQLQIEISA-N
XLogP1.78
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The IUPAC name of (4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid (CID 20583547) is (4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid.
What is the SMILES notation for (4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The canonical SMILES for (4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid is CCn1ncc2c1CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)O.
What is the InChIKey of (4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The InChIKey is TWVYVTSSBCWSKY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O4/c1-5-16-9-7-15(12(19)20-13(2,3)4)10(11(17)18)8(9)6-14-16/h6,10H,5,7H2,1-4H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid?
(4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid is sourced from PubChem (CID 20583547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).