8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid

C12H9FN2O3 — CID 58485441

IUPAC8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid
SMILESCn1nc2c(c1C(=O)O)COc1ccc(F)cc1-2
InChIInChI=1S/C12H9FN2O3/c1-15-11(12(16)17)8-5-18-9-3-2-6(13)4-7(9)10(8)14-15/h2-4H,5H2,1H3,(H,16,17)
InChIKeyPAVGTYOFQOWCMO-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.82
Rot. Bonds1

About 8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid

8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid (PubChem CID 58485441) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is 8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid
PubChem CID58485441
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid
SMILESCn1nc2c(c1C(=O)O)COc1ccc(F)cc1-2
InChIInChI=1S/C12H9FN2O3/c1-15-11(12(16)17)8-5-18-9-3-2-6(13)4-7(9)10(8)14-15/h2-4H,5H2,1H3,(H,16,17)
InChIKeyPAVGTYOFQOWCMO-UHFFFAOYSA-N
XLogP1.82
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid?
The IUPAC name of 8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid (CID 58485441) is 8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid?
The canonical SMILES for 8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid is Cn1nc2c(c1C(=O)O)COc1ccc(F)cc1-2.
What is the InChIKey of 8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid?
The InChIKey is PAVGTYOFQOWCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c1-15-11(12(16)17)8-5-18-9-3-2-6(13)4-7(9)10(8)14-15/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid?
8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid has a molecular weight of 248.21 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxylic acid is sourced from PubChem (CID 58485441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).