N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide

C22H21N9O3 — CID 22343340

IUPACN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESO=C(CCc1nc(-c2cnn3cccnc23)no1)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H21N9O3/c32-17(23-9-3-10-24-19-14-5-1-2-6-15(14)22(33)29-28-19)7-8-18-27-20(30-34-18)16-13-26-31-12-4-11-25-21(16)31/h1-2,4-6,11-13H,3,7-10H2,(H,23,32)(H,24,28)(H,29,33)
InChIKeyDGQPJBPKOGMLFF-UHFFFAOYSA-N
MW459.47 g/mol
LogP1.57
Rot. Bonds9

About N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide

N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 22343340) has the molecular formula C22H21N9O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID22343340
Molecular FormulaC22H21N9O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC NameN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESO=C(CCc1nc(-c2cnn3cccnc23)no1)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H21N9O3/c32-17(23-9-3-10-24-19-14-5-1-2-6-15(14)22(33)29-28-19)7-8-18-27-20(30-34-18)16-13-26-31-12-4-11-25-21(16)31/h1-2,4-6,11-13H,3,7-10H2,(H,23,32)(H,24,28)(H,29,33)
InChIKeyDGQPJBPKOGMLFF-UHFFFAOYSA-N
XLogP1.57
TPSA155.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 51.57
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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Related Compounds

3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819001
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide
CID 20818956
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 20819490
N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 20819375
3-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 22343338
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819295
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 22343176
N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetamide
CID 20819546
4-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide
CID 20819157
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)amino]propyl]propanamide
CID 20818940
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
CID 20819493
3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide
CID 22343078

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 22343340) is N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide is O=C(CCc1nc(-c2cnn3cccnc23)no1)NCCCNc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is DGQPJBPKOGMLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O3/c32-17(23-9-3-10-24-19-14-5-1-2-6-15(14)22(33)29-28-19)7-8-18-27-20(30-34-18)16-13-26-31-12-4-11-25-21(16)31/h1-2,4-6,11-13H,3,7-10H2,(H,23,32)(H,24,28)(H,29,33).
What are the key properties of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 459.47 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(3-pyrazolo[1,5-a]pyrimidin-3-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 22343340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).