N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide

C24H22ClN5O2 — CID 55352766

IUPACN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)c2ccccc2c1=O
InChIInChI=1S/C24H22ClN5O2/c1-4-29-24(32)21-8-6-5-7-20(21)22(28-29)23(31)27-26-14-17-13-15(2)30(16(17)3)19-11-9-18(25)10-12-19/h5-14H,4H2,1-3H3,(H,27,31)/b26-14+
InChIKeyRUEPRIWSCFXFAG-VULFUBBASA-N
MW447.93 g/mol
LogP4.24
Rot. Bonds5

About N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide

N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 55352766) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID55352766
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC NameN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)c2ccccc2c1=O
InChIInChI=1S/C24H22ClN5O2/c1-4-29-24(32)21-8-6-5-7-20(21)22(28-29)23(31)27-26-14-17-13-15(2)30(16(17)3)19-11-9-18(25)10-12-19/h5-14H,4H2,1-3H3,(H,27,31)/b26-14+
InChIKeyRUEPRIWSCFXFAG-VULFUBBASA-N
XLogP4.24
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463029
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135747828
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811413
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 6218632
3-ethyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462962
N-[(Z)-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462905
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
CID 92850748
4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 126197864
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058706
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide
CID 957299
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4848661

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide (CID 55352766) is N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N/N=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)c2ccccc2c1=O.
What is the InChIKey of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is RUEPRIWSCFXFAG-VULFUBBASA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-4-29-24(32)21-8-6-5-7-20(21)22(28-29)23(31)27-26-14-17-13-15(2)30(16(17)3)19-11-9-18(25)10-12-19/h5-14H,4H2,1-3H3,(H,27,31)/b26-14+.
What are the key properties of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 447.93 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55352766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).