5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid

C23H19FN4O4 — CID 66763514

IUPAC5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)nn2ncc(-c3cc(C(=O)O)c(OC)cc3C)cc12
InChIInChI=1S/C23H19FN4O4/c1-12-8-19(32-3)17(23(30)31)10-16(12)14-9-18-20(22(29)25-2)21(27-28(18)26-11-14)13-4-6-15(24)7-5-13/h4-11H,1-3H3,(H,25,29)(H,30,31)
InChIKeyHIIWQSYOQRCSNZ-UHFFFAOYSA-N
MW434.43 g/mol
LogP3.58
Rot. Bonds5

About 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid

5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid (PubChem CID 66763514) has the molecular formula C23H19FN4O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid
PubChem CID66763514
Molecular FormulaC23H19FN4O4
Molecular Weight434.43 g/mol
Exact Mass434.14
IUPAC Name5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)nn2ncc(-c3cc(C(=O)O)c(OC)cc3C)cc12
InChIInChI=1S/C23H19FN4O4/c1-12-8-19(32-3)17(23(30)31)10-16(12)14-9-18-20(22(29)25-2)21(27-28(18)26-11-14)13-4-6-15(24)7-5-13/h4-11H,1-3H3,(H,25,29)(H,30,31)
InChIKeyHIIWQSYOQRCSNZ-UHFFFAOYSA-N
XLogP3.58
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid (CID 66763514) is 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)nn2ncc(-c3cc(C(=O)O)c(OC)cc3C)cc12.
What is the InChIKey of 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid?
The InChIKey is HIIWQSYOQRCSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4/c1-12-8-19(32-3)17(23(30)31)10-16(12)14-9-18-20(22(29)25-2)21(27-28(18)26-11-14)13-4-6-15(24)7-5-13/h4-11H,1-3H3,(H,25,29)(H,30,31).
What are the key properties of 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid?
5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid has a molecular weight of 434.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-b]pyridazin-5-yl]-2-methoxy-4-methylbenzoic acid is sourced from PubChem (CID 66763514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).