2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid

C16H13FN4O3 — CID 123356371

IUPAC2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(C(=O)O)c3F)n2)cn1
InChIInChI=1S/C16H13FN4O3/c1-20-9-11(8-18-20)21-6-5-14(22)13(19-21)7-10-3-2-4-12(15(10)17)16(23)24/h2-6,8-9H,7H2,1H3,(H,23,24)
InChIKeyUVXUEULRRYZXDM-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.39
Rot. Bonds4

About 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid

2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid (PubChem CID 123356371) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid
PubChem CID123356371
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(C(=O)O)c3F)n2)cn1
InChIInChI=1S/C16H13FN4O3/c1-20-9-11(8-18-20)21-6-5-14(22)13(19-21)7-10-3-2-4-12(15(10)17)16(23)24/h2-6,8-9H,7H2,1H3,(H,23,24)
InChIKeyUVXUEULRRYZXDM-UHFFFAOYSA-N
XLogP1.39
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid?
The IUPAC name of 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid (CID 123356371) is 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid is Cn1cc(-n2ccc(=O)c(Cc3cccc(C(=O)O)c3F)n2)cn1.
What is the InChIKey of 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid?
The InChIKey is UVXUEULRRYZXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-20-9-11(8-18-20)21-6-5-14(22)13(19-21)7-10-3-2-4-12(15(10)17)16(23)24/h2-6,8-9H,7H2,1H3,(H,23,24).
What are the key properties of 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid?
2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid has a molecular weight of 328.30 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 123356371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).