3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one

C36H26N8O2 — CID 170995396

IUPAC3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one
SMILESC/C(=N/n1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(/N=N/C2C(=O)N(c3ccccc3)N=C2c2cccnc2)cc1
InChIInChI=1S/C36H26N8O2/c1-24(41-44-34(26-11-4-2-5-12-26)38-31-17-9-8-16-30(31)35(44)45)25-18-20-28(21-19-25)39-40-33-32(27-13-10-22-37-23-27)42-43(36(33)46)29-14-6-3-7-15-29/h2-23,33H,1H3/b40-39+,41-24-
InChIKeyNGMRKLXDEQDLBS-GMTPOYJVSA-N
MW602.66 g/mol
LogP6.63
Rot. Bonds7

About 3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one

3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one (PubChem CID 170995396) has the molecular formula C36H26N8O2 and a molecular weight of 602.66 g/mol. Its IUPAC name is 3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one
PubChem CID170995396
Molecular FormulaC36H26N8O2
Molecular Weight602.66 g/mol
Exact Mass602.22
IUPAC Name3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one
SMILESC/C(=N/n1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(/N=N/C2C(=O)N(c3ccccc3)N=C2c2cccnc2)cc1
InChIInChI=1S/C36H26N8O2/c1-24(41-44-34(26-11-4-2-5-12-26)38-31-17-9-8-16-30(31)35(44)45)25-18-20-28(21-19-25)39-40-33-32(27-13-10-22-37-23-27)42-43(36(33)46)29-14-6-3-7-15-29/h2-23,33H,1H3/b40-39+,41-24-
InChIKeyNGMRKLXDEQDLBS-GMTPOYJVSA-N
XLogP6.63
TPSA117.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-aminophenyl)ethylideneamino]-2-phenylquinazolin-4-one
CID 170995267
2-methyl-3-(1-pyridin-3-ylethylideneamino)quinazolin-4-one
CID 23937673
2-(4-hydroxyphenyl)-4-methyl-5-pyridin-3-yl-4H-pyrazol-3-one
CID 19909723
N-[4-[[(4R)-3-acetamido-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]phenyl]acetamide
CID 98215311
N-[4-[(4-chlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 3810371
2-methyl-3-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 10473624
5-oxo-1-phenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-4H-pyrazole-3-carboxamide
CID 3020110
3-(3-methylbutyl)-2-pyridin-3-ylquinazolin-4-one
CID 23819331
3-(3-hydroxy-4-methylphenyl)-2-pyridin-3-ylquinazolin-4-one;hydrochloride
CID 135154717
2-methyl-3-[(Z)-[(2Z)-2-(2-methyl-4-oxoquinazolin-3-yl)imino-1,2-diphenylethylidene]amino]quinazolin-4-one
CID 6009700
3-(4-hydroxybutyl)-2-pyridin-3-ylquinazolin-4-one;hydrochloride
CID 135154211
2-phenyl-3-(pyridin-4-ylmethylideneamino)quinazolin-4-one
CID 4025421

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one (CID 170995396) is 3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one is C/C(=N/n1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(/N=N/C2C(=O)N(c3ccccc3)N=C2c2cccnc2)cc1.
What is the InChIKey of 3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is NGMRKLXDEQDLBS-GMTPOYJVSA-N. The full InChI is InChI=1S/C36H26N8O2/c1-24(41-44-34(26-11-4-2-5-12-26)38-31-17-9-8-16-30(31)35(44)45)25-18-20-28(21-19-25)39-40-33-32(27-13-10-22-37-23-27)42-43(36(33)46)29-14-6-3-7-15-29/h2-23,33H,1H3/b40-39+,41-24-.
What are the key properties of 3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one?
3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 602.66 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-[4-[(5-oxo-1-phenyl-3-pyridin-3-yl-4H-pyrazol-4-yl)diazenyl]phenyl]ethylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 170995396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).