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

C9H8F3IN4O3 — CID 118061714

IUPAC3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESNC(=O)c1c(I)nn2c1CN(C(=O)O)C(C(F)(F)F)C2
InChIInChI=1S/C9H8F3IN4O3/c10-9(11,12)4-2-17-3(1-16(4)8(19)20)5(7(14)18)6(13)15-17/h4H,1-2H2,(H2,14,18)(H,19,20)
InChIKeyIQILUHBHHIARHA-UHFFFAOYSA-N
MW404.09 g/mol
LogP1.01
Rot. Bonds1

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

3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (PubChem CID 118061714) has the molecular formula C9H8F3IN4O3 and a molecular weight of 404.09 g/mol. Its IUPAC name is 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
PubChem CID118061714
Molecular FormulaC9H8F3IN4O3
Molecular Weight404.09 g/mol
Exact Mass403.96
IUPAC Name3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESNC(=O)c1c(I)nn2c1CN(C(=O)O)C(C(F)(F)F)C2
InChIInChI=1S/C9H8F3IN4O3/c10-9(11,12)4-2-17-3(1-16(4)8(19)20)5(7(14)18)6(13)15-17/h4H,1-2H2,(H2,14,18)(H,19,20)
InChIKeyIQILUHBHHIARHA-UHFFFAOYSA-N
XLogP1.01
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.09
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The IUPAC name of 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (CID 118061714) is 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The canonical SMILES for 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is NC(=O)c1c(I)nn2c1CN(C(=O)O)C(C(F)(F)F)C2.
What is the InChIKey of 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The InChIKey is IQILUHBHHIARHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IN4O3/c10-9(11,12)4-2-17-3(1-16(4)8(19)20)5(7(14)18)6(13)15-17/h4H,1-2H2,(H2,14,18)(H,19,20).
What are the key properties of 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid has a molecular weight of 404.09 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-2-iodo-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 118061714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).