2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

C21H25N5O2 — CID 56704664

IUPAC2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCCc1cn[nH]c1C1CCN(C(=O)Cn2nc(C)c3ccccc3c2=O)CC1
InChIInChI=1S/C21H25N5O2/c1-3-15-12-22-23-20(15)16-8-10-25(11-9-16)19(27)13-26-21(28)18-7-5-4-6-17(18)14(2)24-26/h4-7,12,16H,3,8-11,13H2,1-2H3,(H,22,23)
InChIKeyRUPKUMKNPMPVJT-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.40
Rot. Bonds4

About 2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (PubChem CID 56704664) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
PubChem CID56704664
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCCc1cn[nH]c1C1CCN(C(=O)Cn2nc(C)c3ccccc3c2=O)CC1
InChIInChI=1S/C21H25N5O2/c1-3-15-12-22-23-20(15)16-8-10-25(11-9-16)19(27)13-26-21(28)18-7-5-4-6-17(18)14(2)24-26/h4-7,12,16H,3,8-11,13H2,1-2H3,(H,22,23)
InChIKeyRUPKUMKNPMPVJT-UHFFFAOYSA-N
XLogP2.40
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 56749254
2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 56817728
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 95724840
2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 86824471
4-methyl-2-[2-oxo-2-(4-pyridin-4-yloxypiperidin-1-yl)ethyl]phthalazin-1-one
CID 70743963
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 110884426
(3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 42170229
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-3-carboxamide
CID 51075869
2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 70737171
2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 16670594
1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
CID 26358743
4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 39976417

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (CID 56704664) is 2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is CCc1cn[nH]c1C1CCN(C(=O)Cn2nc(C)c3ccccc3c2=O)CC1.
What is the InChIKey of 2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The InChIKey is RUPKUMKNPMPVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-15-12-22-23-20(15)16-8-10-25(11-9-16)19(27)13-26-21(28)18-7-5-4-6-17(18)14(2)24-26/h4-7,12,16H,3,8-11,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one has a molecular weight of 379.46 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 56704664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).