5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid

C11H15N3O4 — CID 45489922

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2[nH]nc(C(=O)O)c2C1
InChIInChI=1S/C11H15N3O4/c1-11(2,3)18-10(17)14-4-6-7(5-14)12-13-8(6)9(15)16/h4-5H2,1-3H3,(H,12,13)(H,15,16)
InChIKeySBFDXYJFMPRVOE-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.36
Rot. Bonds1

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

5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 45489922) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid
PubChem CID45489922
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2[nH]nc(C(=O)O)c2C1
InChIInChI=1S/C11H15N3O4/c1-11(2,3)18-10(17)14-4-6-7(5-14)12-13-8(6)9(15)16/h4-5H2,1-3H3,(H,12,13)(H,15,16)
InChIKeySBFDXYJFMPRVOE-UHFFFAOYSA-N
XLogP1.36
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid (CID 45489922) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid is CC(C)(C)OC(=O)N1Cc2[nH]nc(C(=O)O)c2C1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is SBFDXYJFMPRVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-11(2,3)18-10(17)14-4-6-7(5-14)12-13-8(6)9(15)16/h4-5H2,1-3H3,(H,12,13)(H,15,16).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 45489922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).