3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C22H21N5O2 — CID 136621912

IUPAC3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C=Nn1c(C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C22H21N5O2/c1-14(2)20-24-19-12-8-7-11-17(19)21(28)27(20)23-13-18-15(3)25-26(22(18)29)16-9-5-4-6-10-16/h4-14,25H,1-3H3
InChIKeyGAKVOTZRBWWNHY-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.19
Rot. Bonds4

About 3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one

3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 136621912) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID136621912
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C=Nn1c(C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C22H21N5O2/c1-14(2)20-24-19-12-8-7-11-17(19)21(28)27(20)23-13-18-15(3)25-26(22(18)29)16-9-5-4-6-10-16/h4-14,25H,1-3H3
InChIKeyGAKVOTZRBWWNHY-UHFFFAOYSA-N
XLogP3.19
TPSA85.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 136624325
5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one
CID 136689056
3-[4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]propanoic acid
CID 136654416
5-methyl-4-[(E)-[(4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
CID 135691152
[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126154336
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135657795
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126312043
6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126299561
[2-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 4-methoxybenzoate
CID 126134859
2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile
CID 126314886

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 136621912) is 3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nn1c(C(C)C)nc2ccccc2c1=O.
What is the InChIKey of 3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is GAKVOTZRBWWNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14(2)20-24-19-12-8-7-11-17(19)21(28)27(20)23-13-18-15(3)25-26(22(18)29)16-9-5-4-6-10-16/h4-14,25H,1-3H3.
What are the key properties of 3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 387.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 136621912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).