2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

C20H23N5O2 — CID 70737171

IUPAC2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1cc(C)n(C2CCN(C(=O)Cn3nc(C)c4ccccc4c3=O)C2)n1
InChIInChI=1S/C20H23N5O2/c1-13-10-14(2)25(21-13)16-8-9-23(11-16)19(26)12-24-20(27)18-7-5-4-6-17(18)15(3)22-24/h4-7,10,16H,8-9,11-12H2,1-3H3
InChIKeyVTYGMIXIIPZEHI-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.99
Rot. Bonds3

About 2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (PubChem CID 70737171) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
PubChem CID70737171
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1cc(C)n(C2CCN(C(=O)Cn3nc(C)c4ccccc4c3=O)C2)n1
InChIInChI=1S/C20H23N5O2/c1-13-10-14(2)25(21-13)16-8-9-23(11-16)19(26)12-24-20(27)18-7-5-4-6-17(18)15(3)22-24/h4-7,10,16H,8-9,11-12H2,1-3H3
InChIKeyVTYGMIXIIPZEHI-UHFFFAOYSA-N
XLogP1.99
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 110884426
1-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 91771971
1-[2-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one
CID 97271132
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-3-carboxamide
CID 51075869
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 95724840
2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 56817728
2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
CID 97142971
4-methyl-2-[2-oxo-2-(4-pyridin-4-yloxypiperidin-1-yl)ethyl]phthalazin-1-one
CID 70743963
2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 42193362
1-[2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one
CID 72884888
2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 16670594
2-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 96512933

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (CID 70737171) is 2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is Cc1cc(C)n(C2CCN(C(=O)Cn3nc(C)c4ccccc4c3=O)C2)n1.
What is the InChIKey of 2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The InChIKey is VTYGMIXIIPZEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-13-10-14(2)25(21-13)16-8-9-23(11-16)19(26)12-24-20(27)18-7-5-4-6-17(18)15(3)22-24/h4-7,10,16H,8-9,11-12H2,1-3H3.
What are the key properties of 2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one has a molecular weight of 365.44 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 70737171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).