2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one

C21H19N5O3 — CID 21106464

IUPAC2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCOc1cccc(C(=O)Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)c1
InChIInChI=1S/C21H19N5O3/c1-13-10-19(24-23-13)22-20-16-8-3-4-9-17(16)21(28)26(25-20)12-18(27)14-6-5-7-15(11-14)29-2/h3-11H,12H2,1-2H3,(H2,22,23,24,25)
InChIKeyBAQTWRIYOIQOLT-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.06
Rot. Bonds6

About 2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one

2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (PubChem CID 21106464) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
PubChem CID21106464
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCOc1cccc(C(=O)Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)c1
InChIInChI=1S/C21H19N5O3/c1-13-10-19(24-23-13)22-20-16-8-3-4-9-17(16)21(28)26(25-20)12-18(27)14-6-5-7-15(11-14)29-2/h3-11H,12H2,1-2H3,(H2,22,23,24,25)
InChIKeyBAQTWRIYOIQOLT-UHFFFAOYSA-N
XLogP3.06
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The IUPAC name of 2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (CID 21106464) is 2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The canonical SMILES for 2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is COc1cccc(C(=O)Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The InChIKey is BAQTWRIYOIQOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-13-10-19(24-23-13)22-20-16-8-3-4-9-17(16)21(28)26(25-20)12-18(27)14-6-5-7-15(11-14)29-2/h3-11H,12H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one has a molecular weight of 389.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is sourced from PubChem (CID 21106464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).