2-(pyrrolidin-1-ylmethyl)phthalazin-1-one

C13H15N3O — CID 35869698

IUPAC2-(pyrrolidin-1-ylmethyl)phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CN1CCCC1
InChIInChI=1S/C13H15N3O/c17-13-12-6-2-1-5-11(12)9-14-16(13)10-15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8,10H2
InChIKeyNCFHOGNSMHEQMI-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.45
Rot. Bonds2

About 2-(pyrrolidin-1-ylmethyl)phthalazin-1-one

2-(pyrrolidin-1-ylmethyl)phthalazin-1-one (PubChem CID 35869698) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)phthalazin-1-one
PubChem CID35869698
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-(pyrrolidin-1-ylmethyl)phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CN1CCCC1
InChIInChI=1S/C13H15N3O/c17-13-12-6-2-1-5-11(12)9-14-16(13)10-15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8,10H2
InChIKeyNCFHOGNSMHEQMI-UHFFFAOYSA-N
XLogP1.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethylpiperazin-1-yl)methyl]phthalazin-1-one
CID 18132974
2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]phthalazin-1-one
CID 37301489
2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one
CID 17430873
2-[(2-benzylpiperidin-1-yl)methyl]phthalazin-1-one
CID 47092277
2-(2,2-dimethylpropyl)phthalazin-1-one
CID 122497308
2-prop-2-enylphthalazin-1-one
CID 18989461
3-(piperidin-1-ylmethyl)-1,2,3-benzotriazin-4-one
CID 694457
2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one
CID 42889483
2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]phthalazin-1-one
CID 60526741
2-(5-chloropentyl)phthalazin-1-one
CID 43348317
N-[2-(1-oxophthalazin-2-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 131947886
4-[(1-oxophthalazin-2-yl)methyl]benzonitrile
CID 9368562

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)phthalazin-1-one?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)phthalazin-1-one (CID 35869698) is 2-(pyrrolidin-1-ylmethyl)phthalazin-1-one.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)phthalazin-1-one?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)phthalazin-1-one is O=c1c2ccccc2cnn1CN1CCCC1.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)phthalazin-1-one?
The InChIKey is NCFHOGNSMHEQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c17-13-12-6-2-1-5-11(12)9-14-16(13)10-15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8,10H2.
What are the key properties of 2-(pyrrolidin-1-ylmethyl)phthalazin-1-one?
2-(pyrrolidin-1-ylmethyl)phthalazin-1-one has a molecular weight of 229.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)phthalazin-1-one is sourced from PubChem (CID 35869698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).