N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide

C19H17ClN4O3 — CID 135811413

IUPACN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N/N=C/c2cc(Cl)ccc2O)c2ccccc2c1=O
InChIInChI=1S/C19H17ClN4O3/c1-2-9-24-19(27)15-6-4-3-5-14(15)17(23-24)18(26)22-21-11-12-10-13(20)7-8-16(12)25/h3-8,10-11,25H,2,9H2,1H3,(H,22,26)/b21-11+
InChIKeyVPWFFKZDNDQOKK-SRZZPIQSSA-N
MW384.82 g/mol
LogP2.93
Rot. Bonds5

About N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide

N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 135811413) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID135811413
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC NameN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N/N=C/c2cc(Cl)ccc2O)c2ccccc2c1=O
InChIInChI=1S/C19H17ClN4O3/c1-2-9-24-19(27)15-6-4-3-5-14(15)17(23-24)18(26)22-21-11-12-10-13(20)7-8-16(12)25/h3-8,10-11,25H,2,9H2,1H3,(H,22,26)/b21-11+
InChIKeyVPWFFKZDNDQOKK-SRZZPIQSSA-N
XLogP2.93
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(4-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4848282
methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
CID 9231320
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811423
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135747828
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 6218782
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673619
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55352766
3-butyl-N-[(E)-1H-indol-3-ylmethylideneamino]-4-oxophthalazine-1-carboxamide
CID 135582496
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673629
N-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465130
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463029

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide (CID 135811413) is N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)N/N=C/c2cc(Cl)ccc2O)c2ccccc2c1=O.
What is the InChIKey of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is VPWFFKZDNDQOKK-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-2-9-24-19(27)15-6-4-3-5-14(15)17(23-24)18(26)22-21-11-12-10-13(20)7-8-16(12)25/h3-8,10-11,25H,2,9H2,1H3,(H,22,26)/b21-11+.
What are the key properties of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 384.82 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 135811413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).