(3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate

C20H22FN5O3 — CID 159430174

IUPAC(3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCC(F)CN)c3)n2)cn1
InChIInChI=1S/C20H22FN5O3/c1-25-12-17(11-23-25)26-6-5-19(27)18(24-26)8-14-3-2-4-15(7-14)9-20(28)29-13-16(21)10-22/h2-7,11-12,16H,8-10,13,22H2,1H3
InChIKeyLQWPDLOUMCBDLN-UHFFFAOYSA-N
MW399.43 g/mol
LogP0.94
Rot. Bonds8

About (3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate

(3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (PubChem CID 159430174) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is (3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name(3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
PubChem CID159430174
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name(3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCC(F)CN)c3)n2)cn1
InChIInChI=1S/C20H22FN5O3/c1-25-12-17(11-23-25)26-6-5-19(27)18(24-26)8-14-3-2-4-15(7-14)9-20(28)29-13-16(21)10-22/h2-7,11-12,16H,8-10,13,22H2,1H3
InChIKeyLQWPDLOUMCBDLN-UHFFFAOYSA-N
XLogP0.94
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The IUPAC name of (3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (CID 159430174) is (3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.
What is the SMILES notation for (3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The canonical SMILES for (3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is Cn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCC(F)CN)c3)n2)cn1.
What is the InChIKey of (3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The InChIKey is LQWPDLOUMCBDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-25-12-17(11-23-25)26-6-5-19(27)18(24-26)8-14-3-2-4-15(7-14)9-20(28)29-13-16(21)10-22/h2-7,11-12,16H,8-10,13,22H2,1H3.
What are the key properties of (3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
(3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate has a molecular weight of 399.43 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-fluoropropyl) 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is sourced from PubChem (CID 159430174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).