3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

C14H14F3N3O3 — CID 155343367

IUPAC3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESO=Cc1c2c(nn1CCCC#CC(F)(F)F)CCN(C(=O)O)C2
InChIInChI=1S/C14H14F3N3O3/c15-14(16,17)5-2-1-3-6-20-12(9-21)10-8-19(13(22)23)7-4-11(10)18-20/h9H,1,3-4,6-8H2,(H,22,23)
InChIKeyNMMAUAUQBFTIAK-UHFFFAOYSA-N
MW329.28 g/mol
LogP2.08
Rot. Bonds4

About 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 155343367) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID155343367
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESO=Cc1c2c(nn1CCCC#CC(F)(F)F)CCN(C(=O)O)C2
InChIInChI=1S/C14H14F3N3O3/c15-14(16,17)5-2-1-3-6-20-12(9-21)10-8-19(13(22)23)7-4-11(10)18-20/h9H,1,3-4,6-8H2,(H,22,23)
InChIKeyNMMAUAUQBFTIAK-UHFFFAOYSA-N
XLogP2.08
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-formyl-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 25220753
tert-butyl 3-formyl-2-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 83866814
(5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 146625523
(5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
CID 146657497
13-Methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
CID 146657506
11-Methylidene-14-oxo-13-(2,2,2-trifluoroethyl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 155342717
tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 155350421
(11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 166651798
2-[2-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylamino)propyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbaldehyde
CID 166657597
2-carbamoyl-3-[1-(trifluoromethyl)cyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 166721278
2-(2,2,2-Trifluoroethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carbaldehyde
CID 125512750
6-[1-Methyl-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]hexanal
CID 142943888

Frequently Asked Questions

What is the IUPAC name of 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 155343367) is 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is O=Cc1c2c(nn1CCCC#CC(F)(F)F)CCN(C(=O)O)C2.
What is the InChIKey of 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is NMMAUAUQBFTIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c15-14(16,17)5-2-1-3-6-20-12(9-21)10-8-19(13(22)23)7-4-11(10)18-20/h9H,1,3-4,6-8H2,(H,22,23).
What are the key properties of 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 329.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 155343367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).