4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

C16H19N3O4S — CID 146125893

IUPAC4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESCS(=O)(=O)CC1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C16H19N3O4S/c1-24(22,23)10-11-6-7-19(9-11)15(20)8-14-12-4-2-3-5-13(12)16(21)18-17-14/h2-5,11H,6-10H2,1H3,(H,18,21)
InChIKeyDUNOUNDRTZUXRC-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.36
Rot. Bonds4

About 4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one

4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (PubChem CID 146125893) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
PubChem CID146125893
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
SMILESCS(=O)(=O)CC1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C16H19N3O4S/c1-24(22,23)10-11-6-7-19(9-11)15(20)8-14-12-4-2-3-5-13(12)16(21)18-17-14/h2-5,11H,6-10H2,1H3,(H,18,21)
InChIKeyDUNOUNDRTZUXRC-UHFFFAOYSA-N
XLogP0.36
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 166196668
ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
CID 2678381
4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 51473384
3,4,5-trimethoxy-N-[1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperidin-3-yl]benzamide
CID 171676603
4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 9070423
4-[2-[4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 4997518
4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 146087780
4-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 94637149
4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-2H-phthalazin-1-one
CID 24626134
4-[2-[3-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 110214576
4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one
CID 3858869
4-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2H-phthalazin-1-one
CID 71901472

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one (CID 146125893) is 4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is CS(=O)(=O)CC1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of 4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
The InChIKey is DUNOUNDRTZUXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-24(22,23)10-11-6-7-19(9-11)15(20)8-14-12-4-2-3-5-13(12)16(21)18-17-14/h2-5,11H,6-10H2,1H3,(H,18,21).
What are the key properties of 4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one?
4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one has a molecular weight of 349.41 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 146125893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).