(7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid

C22H17ClFN3O3 — CID 69402537

IUPAC(7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
SMILESCC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)O)nn2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H17ClFN3O3/c1-13(28)26-11-15(10-14-2-6-17(24)7-3-14)21-19(12-26)20(22(29)30)25-27(21)18-8-4-16(23)5-9-18/h2-10H,11-12H2,1H3,(H,29,30)/b15-10+
InChIKeyMWTGIQZUPCPOHK-XNTDXEJSSA-N
MW425.85 g/mol
LogP4.27
Rot. Bonds3

About (7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid

(7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid (PubChem CID 69402537) has the molecular formula C22H17ClFN3O3 and a molecular weight of 425.85 g/mol. Its IUPAC name is (7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
PubChem CID69402537
Molecular FormulaC22H17ClFN3O3
Molecular Weight425.85 g/mol
Exact Mass425.09
IUPAC Name(7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
SMILESCC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)O)nn2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H17ClFN3O3/c1-13(28)26-11-15(10-14-2-6-17(24)7-3-14)21-19(12-26)20(22(29)30)25-27(21)18-8-4-16(23)5-9-18/h2-10H,11-12H2,1H3,(H,29,30)/b15-10+
InChIKeyMWTGIQZUPCPOHK-XNTDXEJSSA-N
XLogP4.27
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid?
The IUPAC name of (7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid (CID 69402537) is (7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid.
What is the SMILES notation for (7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid?
The canonical SMILES for (7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid is CC(=O)N1C/C(=C\c2ccc(F)cc2)c2c(c(C(=O)O)nn2-c2ccc(Cl)cc2)C1.
What is the InChIKey of (7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid?
The InChIKey is MWTGIQZUPCPOHK-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H17ClFN3O3/c1-13(28)26-11-15(10-14-2-6-17(24)7-3-14)21-19(12-26)20(22(29)30)25-27(21)18-8-4-16(23)5-9-18/h2-10H,11-12H2,1H3,(H,29,30)/b15-10+.
What are the key properties of (7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid?
(7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid has a molecular weight of 425.85 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-5-acetyl-1-(4-chlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 69402537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).