3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid

C14H8F3N3O3 — CID 59443832

IUPAC3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid
SMILESO=Cc1c(C(=O)O)cc2c(C(F)(F)F)cc(-c3cn[nH]c3)cn12
InChIInChI=1S/C14H8F3N3O3/c15-14(16,17)10-1-7(8-3-18-19-4-8)5-20-11(10)2-9(13(22)23)12(20)6-21/h1-6H,(H,18,19)(H,22,23)
InChIKeyZFNRBWKELZVCFY-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.86
Rot. Bonds3

About 3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid

3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid (PubChem CID 59443832) has the molecular formula C14H8F3N3O3 and a molecular weight of 323.23 g/mol. Its IUPAC name is 3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid.

Molecular Properties

Compound Name3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid
PubChem CID59443832
Molecular FormulaC14H8F3N3O3
Molecular Weight323.23 g/mol
Exact Mass323.05
IUPAC Name3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid
SMILESO=Cc1c(C(=O)O)cc2c(C(F)(F)F)cc(-c3cn[nH]c3)cn12
InChIInChI=1S/C14H8F3N3O3/c15-14(16,17)10-1-7(8-3-18-19-4-8)5-20-11(10)2-9(13(22)23)12(20)6-21/h1-6H,(H,18,19)(H,22,23)
InChIKeyZFNRBWKELZVCFY-UHFFFAOYSA-N
XLogP2.86
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid?
The IUPAC name of 3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid (CID 59443832) is 3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid.
What is the SMILES notation for 3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid?
The canonical SMILES for 3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid is O=Cc1c(C(=O)O)cc2c(C(F)(F)F)cc(-c3cn[nH]c3)cn12.
What is the InChIKey of 3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid?
The InChIKey is ZFNRBWKELZVCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O3/c15-14(16,17)10-1-7(8-3-18-19-4-8)5-20-11(10)2-9(13(22)23)12(20)6-21/h1-6H,(H,18,19)(H,22,23).
What are the key properties of 3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid?
3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid has a molecular weight of 323.23 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-6-(1H-pyrazol-4-yl)-8-(trifluoromethyl)indolizine-2-carboxylic acid is sourced from PubChem (CID 59443832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).