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

C21H19N5O3 — CID 11501979

IUPAC2-[2-(4-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCOc1ccc(C(=O)Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H19N5O3/c1-13-11-19(24-23-13)22-20-16-5-3-4-6-17(16)21(28)26(25-20)12-18(27)14-7-9-15(29-2)10-8-14/h3-11H,12H2,1-2H3,(H2,22,23,24,25)
InChIKeyNCMYFWCPWPQBIF-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.06
Rot. Bonds6

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

2-[2-(4-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (PubChem CID 11501979) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
PubChem CID11501979
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-[2-(4-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCOc1ccc(C(=O)Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H19N5O3/c1-13-11-19(24-23-13)22-20-16-5-3-4-6-17(16)21(28)26(25-20)12-18(27)14-7-9-15(29-2)10-8-14/h3-11H,12H2,1-2H3,(H2,22,23,24,25)
InChIKeyNCMYFWCPWPQBIF-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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Related Compounds

N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methoxybenzamide
CID 5330975
N-{5-acetyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}-4-methoxybenzamide
CID 23645981
4-methoxy-N-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 819077
2-(4-Methoxyphenyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
CID 11537541
2-(3-Methoxybenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
CID 11617466
2-(4-Methoxybenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2H-phthalazin-1-one
CID 11639104
4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethoxy)-2-propan-2-ylphthalazin-1-one
CID 11668744
2-[2-(3-Methoxyphenyl)-2-oxoethyl]-4-(5-methyl-1H-pyrazol-3-ylamino)-2H-phthalazin-1-one
CID 21106464
4-(5-methyl-1H-pyrazol-3-ylamino)-2-(2-oxo-2-phenylethyl)phthalazin-1(2H)-one
CID 21106492
2-isopropyl-7-(2-methoxyethoxy)-4-(5-methyl-1H-pyrazol-3-ylamino)phthalazin-1(2H)-one
CID 24753585
N-[5-(4-Methoxy-phenyl)-2H-pyrazol-3-yl]-4-piperidin-1-yl-butyramide
CID 25029711
4-[3-[(4-methoxybenzoyl)amino]-1H-pyrazol-5-yl]benzoic acid
CID 57342210

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (CID 11501979) is 2-[2-(4-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is COc1ccc(C(=O)Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The InChIKey is NCMYFWCPWPQBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-13-11-19(24-23-13)22-20-16-5-3-4-6-17(16)21(28)26(25-20)12-18(27)14-7-9-15(29-2)10-8-14/h3-11H,12H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-[2-(4-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
2-[2-(4-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-(4-methoxyphenyl)-2-oxoethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is sourced from PubChem (CID 11501979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).