3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride

C20H24ClN9O3 — CID 162299644

IUPAC3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
SMILESCl.Cn1ncc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)c1N
InChIInChI=1S/C20H23N9O3.ClH/c1-29-17(21)14(11-24-29)19-25-16(32-28-19)8-7-15(30)22-9-4-10-23-18-12-5-2-3-6-13(12)20(31)27-26-18;/h2-3,5-6,11,13,23H,4,7-10,21H2,1H3,(H,22,30);1H
InChIKeyBGOUIFKORAADJF-UHFFFAOYSA-N
MW473.93 g/mol
LogP1.45
Rot. Bonds9

About 3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride

3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride (PubChem CID 162299644) has the molecular formula C20H24ClN9O3 and a molecular weight of 473.93 g/mol. Its IUPAC name is 3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
PubChem CID162299644
Molecular FormulaC20H24ClN9O3
Molecular Weight473.93 g/mol
Exact Mass473.17
IUPAC Name3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
SMILESCl.Cn1ncc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)c1N
InChIInChI=1S/C20H23N9O3.ClH/c1-29-17(21)14(11-24-29)19-25-16(32-28-19)8-7-15(30)22-9-4-10-23-18-12-5-2-3-6-13(12)20(31)27-26-18;/h2-3,5-6,11,13,23H,4,7-10,21H2,1H3,(H,22,30);1H
InChIKeyBGOUIFKORAADJF-UHFFFAOYSA-N
XLogP1.45
TPSA165.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride?
The IUPAC name of 3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride (CID 162299644) is 3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride.
What is the SMILES notation for 3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride?
The canonical SMILES for 3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride is Cl.Cn1ncc(-c2noc(CCC(=O)NCCCNC3=C4C=CC=CC4C(=O)N=N3)n2)c1N.
What is the InChIKey of 3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride?
The InChIKey is BGOUIFKORAADJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O3.ClH/c1-29-17(21)14(11-24-29)19-25-16(32-28-19)8-7-15(30)22-9-4-10-23-18-12-5-2-3-6-13(12)20(31)27-26-18;/h2-3,5-6,11,13,23H,4,7-10,21H2,1H3,(H,22,30);1H.
What are the key properties of 3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride?
3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride has a molecular weight of 473.93 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride is sourced from PubChem (CID 162299644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).