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

C19H20N4O4 — CID 162142791

IUPAC2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCCO)c3)n2)cn1
InChIInChI=1S/C19H20N4O4/c1-22-13-16(12-20-22)23-6-5-18(25)17(21-23)10-14-3-2-4-15(9-14)11-19(26)27-8-7-24/h2-6,9,12-13,24H,7-8,10-11H2,1H3
InChIKeyZKDNJSOTWTXZSA-UHFFFAOYSA-N
MW368.39 g/mol
LogP0.63
Rot. Bonds7

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

2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (PubChem CID 162142791) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
PubChem CID162142791
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCCO)c3)n2)cn1
InChIInChI=1S/C19H20N4O4/c1-22-13-16(12-20-22)23-6-5-18(25)17(21-23)10-14-3-2-4-15(9-14)11-19(26)27-8-7-24/h2-6,9,12-13,24H,7-8,10-11H2,1H3
InChIKeyZKDNJSOTWTXZSA-UHFFFAOYSA-N
XLogP0.63
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The IUPAC name of 2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (CID 162142791) is 2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.
What is the SMILES notation for 2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The canonical SMILES for 2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is Cn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCCO)c3)n2)cn1.
What is the InChIKey of 2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The InChIKey is ZKDNJSOTWTXZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-22-13-16(12-20-22)23-6-5-18(25)17(21-23)10-14-3-2-4-15(9-14)11-19(26)27-8-7-24/h2-6,9,12-13,24H,7-8,10-11H2,1H3.
What are the key properties of 2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate has a molecular weight of 368.39 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is sourced from PubChem (CID 162142791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).