3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one

C22H20ClN5O — CID 9238775

IUPAC3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=N\n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C22H20ClN5O/c1-14-19(15(2)27(26-14)13-17-8-4-6-10-20(17)23)12-24-28-16(3)25-21-11-7-5-9-18(21)22(28)29/h4-12H,13H2,1-3H3/b24-12-
InChIKeyMLZPJHNOUPTPRL-MSXFZWOLSA-N
MW405.89 g/mol
LogP4.10
Rot. Bonds4

About 3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one

3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 9238775) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID9238775
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=N\n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C22H20ClN5O/c1-14-19(15(2)27(26-14)13-17-8-4-6-10-20(17)23)12-24-28-16(3)25-21-11-7-5-9-18(21)22(28)29/h4-12H,13H2,1-3H3/b24-12-
InChIKeyMLZPJHNOUPTPRL-MSXFZWOLSA-N
XLogP4.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]acridin-9-amine
CID 44715087
3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405597
N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073267
N-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylaniline
CID 9059269
3-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 5423325
3-[(E)-(2-bromophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6908041
3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294075
3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 765405
3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 7965531
3-[(E)-(4-bromophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6863150
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

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one (CID 9238775) is 3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=N\n1c(C)nc2ccccc2c1=O.
What is the InChIKey of 3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is MLZPJHNOUPTPRL-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-14-19(15(2)27(26-14)13-17-8-4-6-10-20(17)23)12-24-28-16(3)25-21-11-7-5-9-18(21)22(28)29/h4-12H,13H2,1-3H3/b24-12-.
What are the key properties of 3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one?
3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 405.89 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 9238775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).