Methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

Name: Methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₂FN₅O₃ — CID 156578941

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

SMILESCOC(=O)c1cccc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1

InChIInChI=1S/C16H12FN5O3/c1-25-16(24)10-3-2-4-11(17)14(10)19-15(23)12-5-6-13(21-20-12)22-8-7-18-9-22/h2-9H,1H3,(H,19,23)

InChIKeyGNWXJZZYLGCKJW-UHFFFAOYSA-N

MW341.30 g/mol

LogP1.84

Rot. Bonds4

About Methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

Methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 156578941) has the molecular formula C₁₆H₁₂FN₅O₃ and a molecular weight of 341.30 g/mol. Its IUPAC name is methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Name	Methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
PubChem CID	156578941
Molecular Formula	C₁₆H₁₂FN₅O₃
Molecular Weight	341.30 g/mol
Exact Mass	341.09
IUPAC Name	methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
SMILES	COC(=O)c1cccc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1
InChI	InChI=1S/C16H12FN5O3/c1-25-16(24)10-3-2-4-11(17)14(10)19-15(23)12-5-6-13(21-20-12)22-8-7-18-9-22/h2-9H,1H3,(H,19,23)
InChIKey	GNWXJZZYLGCKJW-UHFFFAOYSA-N
XLogP	1.84
TPSA	99.00 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.30
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The IUPAC name of Methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 156578941) is methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

What is the SMILES notation for Methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The canonical SMILES for Methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is COC(=O)c1cccc(F)c1NC(=O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of Methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The InChIKey is GNWXJZZYLGCKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3/c1-25-16(24)10-3-2-4-11(17)14(10)19-15(23)12-5-6-13(21-20-12)22-8-7-18-9-22/h2-9H,1H3,(H,19,23).

What are the key properties of Methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

Methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 341.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 156578941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 156578941 — identifiers, structure, computed properties (public domain)

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