3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

C17H13ClN4O4 — CID 16611111

IUPAC3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C(=O)Nc1cccnc1Cl)n1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C17H13ClN4O4/c1-9(15(23)20-12-7-4-8-19-14(12)18)22-16(24)11-6-3-2-5-10(11)13(21-22)17(25)26/h2-9H,1H3,(H,20,23)(H,25,26)
InChIKeyPAFGNJMLJZZWBU-UHFFFAOYSA-N
MW372.77 g/mol
LogP2.34
Rot. Bonds4

About 3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid

3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16611111) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is 3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16611111
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC Name3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C(=O)Nc1cccnc1Cl)n1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C17H13ClN4O4/c1-9(15(23)20-12-7-4-8-19-14(12)18)22-16(24)11-6-3-2-5-10(11)13(21-22)17(25)26/h2-9H,1H3,(H,20,23)(H,25,26)
InChIKeyPAFGNJMLJZZWBU-UHFFFAOYSA-N
XLogP2.34
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539244
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 2627387
3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611116
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627389
(2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
CID 9249896
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627386
3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627383
3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539250
N-(2-chloro-3-pyridinyl)-1-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxamide
CID 44824002
(2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 9445495
2-bromo-N-(2-chloro-3-pyridinyl)propanamide
CID 107903037

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid (CID 16611111) is 3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is CC(C(=O)Nc1cccnc1Cl)n1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is PAFGNJMLJZZWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c1-9(15(23)20-12-7-4-8-19-14(12)18)22-16(24)11-6-3-2-5-10(11)13(21-22)17(25)26/h2-9H,1H3,(H,20,23)(H,25,26).
What are the key properties of 3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid?
3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 372.77 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16611111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).