3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid

C22H19N5O4 — CID 136654416

IUPAC3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid
SMILESCc1nc2ccccc2c(=O)n1N=Cc1c(CCC(=O)O)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C22H19N5O4/c1-14-24-18-10-6-5-9-16(18)21(30)26(14)23-13-17-19(11-12-20(28)29)25-27(22(17)31)15-7-3-2-4-8-15/h2-10,13,25H,11-12H2,1H3,(H,28,29)
InChIKeyNSSNPSHOBNHOGX-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.08
Rot. Bonds6

About 3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid

3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid (PubChem CID 136654416) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid
PubChem CID136654416
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid
SMILESCc1nc2ccccc2c(=O)n1N=Cc1c(CCC(=O)O)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C22H19N5O4/c1-14-24-18-10-6-5-9-16(18)21(30)26(14)23-13-17-19(11-12-20(28)29)25-27(22(17)31)15-7-3-2-4-8-15/h2-10,13,25H,11-12H2,1H3,(H,28,29)
InChIKeyNSSNPSHOBNHOGX-UHFFFAOYSA-N
XLogP2.08
TPSA122.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 136621912
3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 765405
2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 136624325
3-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 5423325
3-[(E)-(4-bromophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6863150
3-[(2,4-dibromo-6-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 3648461
3-[(E)-(2-bromophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6908041
3-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 136721220
3-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 936423
2-methyl-3-[(E)-(3-methylphenyl)methylideneamino]quinazolin-4-one
CID 6906270
2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 880262
3-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 136736825

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid (CID 136654416) is 3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid is Cc1nc2ccccc2c(=O)n1N=Cc1c(CCC(=O)O)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid?
The InChIKey is NSSNPSHOBNHOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-14-24-18-10-6-5-9-16(18)21(30)26(14)23-13-17-19(11-12-20(28)29)25-27(22(17)31)15-7-3-2-4-8-15/h2-10,13,25H,11-12H2,1H3,(H,28,29).
What are the key properties of 3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid?
3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid has a molecular weight of 417.43 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid is sourced from PubChem (CID 136654416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).