N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide

C22H22Cl2N4O2 — CID 51388939

IUPACN-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
SMILESCCCCOc1ccc(/C=N\NC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C22H22Cl2N4O2/c1-2-3-12-30-19-8-4-16(5-9-19)14-25-26-22(29)21-10-11-28(27-21)15-17-6-7-18(23)13-20(17)24/h4-11,13-14H,2-3,12,15H2,1H3,(H,26,29)/b25-14-
InChIKeyOFCRZQVRKHBWTG-QFEZKATASA-N
MW445.35 g/mol
LogP5.18
Rot. Bonds9

About N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide

N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 51388939) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
PubChem CID51388939
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC NameN-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
SMILESCCCCOc1ccc(/C=N\NC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C22H22Cl2N4O2/c1-2-3-12-30-19-8-4-16(5-9-19)14-25-26-22(29)21-10-11-28(27-21)15-17-6-7-18(23)13-20(17)24/h4-11,13-14H,2-3,12,15H2,1H3,(H,26,29)/b25-14-
InChIKeyOFCRZQVRKHBWTG-QFEZKATASA-N
XLogP5.18
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(E)-(4-butoxyphenyl)methylideneamino]-4-[(2,4-dichlorophenyl)methoxy]benzamide
CID 51061552
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 135411633
N-[(2-bromo-5-prop-2-ynoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide
CID 4061034
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 135411642
1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273570
N-[(2,4-dichlorophenyl)methyl]-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 6256500
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
CID 19577381
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
CID 135411501
N-butyl-N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 40977078
4-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94847907
4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 51061496
2-chloro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7782249

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide (CID 51388939) is N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide is CCCCOc1ccc(/C=N\NC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is OFCRZQVRKHBWTG-QFEZKATASA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c1-2-3-12-30-19-8-4-16(5-9-19)14-25-26-22(29)21-10-11-28(27-21)15-17-6-7-18(23)13-20(17)24/h4-11,13-14H,2-3,12,15H2,1H3,(H,26,29)/b25-14-.
What are the key properties of N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide?
N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 445.35 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-butoxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 51388939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).