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

C13H19N3O4 — CID 18541312

IUPAC1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESCCn1ncc2c1CN(C(=O)OC(C)(C)C)C2C(=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)
InChIKeyTWVYVTSSBCWSKY-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.78
Rot. Bonds2

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

1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid (PubChem CID 18541312) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid
PubChem CID18541312
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESCCn1ncc2c1CN(C(=O)OC(C)(C)C)C2C(=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)
InChIKeyTWVYVTSSBCWSKY-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid (CID 18541312) is 1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The canonical SMILES for 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)C2C(=O)O.
What is the InChIKey of 1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The InChIKey is TWVYVTSSBCWSKY-UHFFFAOYSA-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).
What are the key properties of 1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid?
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 1-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid is sourced from PubChem (CID 18541312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).