2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

C13H15F3IN3O4 — CID 118062800

IUPAC2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2c(C(=O)O)c(I)nn2CC1C(F)(F)F
InChIInChI=1S/C13H15F3IN3O4/c1-12(2,3)24-11(23)19-4-6-8(10(21)22)9(17)18-20(6)5-7(19)13(14,15)16/h7H,4-5H2,1-3H3,(H,21,22)
InChIKeyVZQJXJMCNJBFHH-UHFFFAOYSA-N
MW461.18 g/mol
LogP2.87
Rot. Bonds1

About 2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 118062800) has the molecular formula C13H15F3IN3O4 and a molecular weight of 461.18 g/mol. Its IUPAC name is 2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
PubChem CID118062800
Molecular FormulaC13H15F3IN3O4
Molecular Weight461.18 g/mol
Exact Mass461.01
IUPAC Name2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2c(C(=O)O)c(I)nn2CC1C(F)(F)F
InChIInChI=1S/C13H15F3IN3O4/c1-12(2,3)24-11(23)19-4-6-8(10(21)22)9(17)18-20(6)5-7(19)13(14,15)16/h7H,4-5H2,1-3H3,(H,21,22)
InChIKeyVZQJXJMCNJBFHH-UHFFFAOYSA-N
XLogP2.87
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.18
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The IUPAC name of 2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (CID 118062800) is 2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for 2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The canonical SMILES for 2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is CC(C)(C)OC(=O)N1Cc2c(C(=O)O)c(I)nn2CC1C(F)(F)F.
What is the InChIKey of 2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The InChIKey is VZQJXJMCNJBFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3IN3O4/c1-12(2,3)24-11(23)19-4-6-8(10(21)22)9(17)18-20(6)5-7(19)13(14,15)16/h7H,4-5H2,1-3H3,(H,21,22).
What are the key properties of 2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 461.18 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 118062800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).