5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid

C17H14ClFN2O2 — CID 174416903

IUPAC5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(-c2ccc(F)cc2)nn2ccc(Cl)c12
InChIInChI=1S/C17H14ClFN2O2/c1-9(2)13-14(17(22)23)15(10-3-5-11(19)6-4-10)20-21-8-7-12(18)16(13)21/h3-9H,1-2H3,(H,22,23)
InChIKeyOUNSJZKVDUTONR-UHFFFAOYSA-N
MW332.76 g/mol
LogP4.62
Rot. Bonds3

About 5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid

5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid (PubChem CID 174416903) has the molecular formula C17H14ClFN2O2 and a molecular weight of 332.76 g/mol. Its IUPAC name is 5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid
PubChem CID174416903
Molecular FormulaC17H14ClFN2O2
Molecular Weight332.76 g/mol
Exact Mass332.07
IUPAC Name5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(-c2ccc(F)cc2)nn2ccc(Cl)c12
InChIInChI=1S/C17H14ClFN2O2/c1-9(2)13-14(17(22)23)15(10-3-5-11(19)6-4-10)20-21-8-7-12(18)16(13)21/h3-9H,1-2H3,(H,22,23)
InChIKeyOUNSJZKVDUTONR-UHFFFAOYSA-N
XLogP4.62
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The IUPAC name of 5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid (CID 174416903) is 5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The canonical SMILES for 5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid is CC(C)c1c(C(=O)O)c(-c2ccc(F)cc2)nn2ccc(Cl)c12.
What is the InChIKey of 5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The InChIKey is OUNSJZKVDUTONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2/c1-9(2)13-14(17(22)23)15(10-3-5-11(19)6-4-10)20-21-8-7-12(18)16(13)21/h3-9H,1-2H3,(H,22,23).
What are the key properties of 5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid?
5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid has a molecular weight of 332.76 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid is sourced from PubChem (CID 174416903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).