2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide

C18H16N4O4 — CID 135493348

IUPAC2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C18H16N4O4/c1-11-15(18(26)22(21-11)12-5-3-2-4-6-12)10-19-20-17(25)14-8-7-13(23)9-16(14)24/h2-10,21,23-24H,1H3,(H,20,25)/b19-10+
InChIKeyBAJKPBGSHIXQNZ-VXLYETTFSA-N
MW352.35 g/mol
LogP1.65
Rot. Bonds4

About 2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide

2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide (PubChem CID 135493348) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
PubChem CID135493348
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C18H16N4O4/c1-11-15(18(26)22(21-11)12-5-3-2-4-6-12)10-19-20-17(25)14-8-7-13(23)9-16(14)24/h2-10,21,23-24H,1H3,(H,20,25)/b19-10+
InChIKeyBAJKPBGSHIXQNZ-VXLYETTFSA-N
XLogP1.65
TPSA119.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
CID 135567174
N-(4-{[2-(2,4-dihydroxybenzylidene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide
CID 135418715
N-(3-Bromo-phenyl)-3-[(2,4-dihydroxy-benzoyl)-hydrazono]-butyramide
CID 9592443
2-hydroxy-N'-[1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)propyl]benzohydrazide
CID 135514370
2,4-dihydroxy-N'-{(Z)-[3-methyl-1-(4-methylphenyl)-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}benzohydrazide
CID 135544679
3-(2,4-Dihydroxybenzoylhydrazono)-N-mesitylbutyramide
CID 9586579
2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-propylbenzamide
CID 136330717
5-[4-(2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzamide
CID 136330718
N'-(4-(Diethylamino)benzylidene)-2-hydroxybenzohydrazide
CID 6898897
N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-2-hydroxybenzohydrazide
CID 6870805
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-hydroxybenzamide
CID 5373879
N-[[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide
CID 3107430

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide (CID 135493348) is 2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccc(O)cc1O.
What is the InChIKey of 2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is BAJKPBGSHIXQNZ-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-11-15(18(26)22(21-11)12-5-3-2-4-6-12)10-19-20-17(25)14-8-7-13(23)9-16(14)24/h2-10,21,23-24H,1H3,(H,20,25)/b19-10+.
What are the key properties of 2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide?
2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 352.35 g/mol, XLogP of 1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 135493348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).