N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide

C28H20Cl2N6O4 — CID 5387989

IUPACN-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESNC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H20Cl2N6O4/c29-20-11-10-17(14-21(20)30)32-27(39)24(23-25(31)35-36(28(23)40)18-8-2-1-3-9-18)33-34-26(38)19-12-15-6-4-5-7-16(15)13-22(19)37/h1-14,23,37H,(H2,31,35)(H,32,39)(H,34,38)/b33-24-
InChIKeyZBIWOJPWBGWDGV-GIBOGKFOSA-N
MW575.41 g/mol
LogP4.51
Rot. Bonds6

About N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide

N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 5387989) has the molecular formula C28H20Cl2N6O4 and a molecular weight of 575.41 g/mol. Its IUPAC name is N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID5387989
Molecular FormulaC28H20Cl2N6O4
Molecular Weight575.41 g/mol
Exact Mass574.09
IUPAC NameN-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide
SMILESNC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H20Cl2N6O4/c29-20-11-10-17(14-21(20)30)32-27(39)24(23-25(31)35-36(28(23)40)18-8-2-1-3-9-18)33-34-26(38)19-12-15-6-4-5-7-16(15)13-22(19)37/h1-14,23,37H,(H2,31,35)(H,32,39)(H,34,38)/b33-24-
InChIKeyZBIWOJPWBGWDGV-GIBOGKFOSA-N
XLogP4.51
TPSA149.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.41
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', '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

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N-(1,3-dioxo-2-phenylisoindol-5-yl)-3-hydroxynaphthalene-2-carboxamide
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N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5431937
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 17385865
N-(benzylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 689876
sodium 3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 21118656
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N-(1,2-diphenylethylideneamino)-3-hydroxynaphthalene-2-carboxamide
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3-hydroxy-N-(1-naphthalen-1-ylethylideneamino)naphthalene-2-carboxamide
CID 4313343
3-hydroxy-N-[(2,4,6-trimethylphenyl)methylideneamino]naphthalene-2-carboxamide
CID 5222816
(2E)-2-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]pentanedioic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide (CID 5387989) is N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide is NC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is ZBIWOJPWBGWDGV-GIBOGKFOSA-N. The full InChI is InChI=1S/C28H20Cl2N6O4/c29-20-11-10-17(14-21(20)30)32-27(39)24(23-25(31)35-36(28(23)40)18-8-2-1-3-9-18)33-34-26(38)19-12-15-6-4-5-7-16(15)13-22(19)37/h1-14,23,37H,(H2,31,35)(H,32,39)(H,34,38)/b33-24-.
What are the key properties of N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide?
N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 575.41 g/mol, XLogP of 4.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 5387989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).