2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one

C25H20N6O2 — CID 38722701

IUPAC2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one
SMILESO=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@H]1c1nnc2ccccn12
InChIInChI=1S/C25H20N6O2/c32-24-19-12-5-4-11-18(19)22(28-31(24)17-9-2-1-3-10-17)25(33)29-16-8-13-20(29)23-27-26-21-14-6-7-15-30(21)23/h1-7,9-12,14-15,20H,8,13,16H2/t20-/m0/s1
InChIKeyQCTNCIPFKVXAJY-FQEVSTJZSA-N
MW436.48 g/mol
LogP3.41
Rot. Bonds3

About 2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one

2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one (PubChem CID 38722701) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one
PubChem CID38722701
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC Name2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one
SMILESO=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@H]1c1nnc2ccccn12
InChIInChI=1S/C25H20N6O2/c32-24-19-12-5-4-11-18(19)22(28-31(24)17-9-2-1-3-10-17)25(33)29-16-8-13-20(29)23-27-26-21-14-6-7-15-30(21)23/h1-7,9-12,14-15,20H,8,13,16H2/t20-/m0/s1
InChIKeyQCTNCIPFKVXAJY-FQEVSTJZSA-N
XLogP3.41
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 41059504
(2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid
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4-(azetidine-1-carbonyl)-2-phenylphthalazin-1-one
CID 24503340
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CID 42944454
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CID 51648513
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CID 46472400
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CID 24617390
2-[3-oxo-3-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]propyl]-3H-quinazolin-4-one
CID 135910568
2-phenyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one
CID 42024842
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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one (CID 38722701) is 2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one is O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@H]1c1nnc2ccccn12.
What is the InChIKey of 2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one?
The InChIKey is QCTNCIPFKVXAJY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H20N6O2/c32-24-19-12-5-4-11-18(19)22(28-31(24)17-9-2-1-3-10-17)25(33)29-16-8-13-20(29)23-27-26-21-14-6-7-15-30(21)23/h1-7,9-12,14-15,20H,8,13,16H2/t20-/m0/s1.
What are the key properties of 2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one?
2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one has a molecular weight of 436.48 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 38722701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).