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

C19H17N5O6 — CID 137031467

IUPAC2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(O)cc1O)c1c(C)[nH]n(-c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C19H17N5O6/c1-10(20-21-18(27)15-7-6-14(25)9-16(15)26)17-11(2)22-23(19(17)28)12-4-3-5-13(8-12)24(29)30/h3-9,22,25-26H,1-2H3,(H,21,27)/b20-10+
InChIKeyOKLNRNXAVLVRSU-KEBDBYFISA-N
MW411.37 g/mol
LogP1.95
Rot. Bonds5

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

2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide (PubChem CID 137031467) has the molecular formula C19H17N5O6 and a molecular weight of 411.37 g/mol. Its IUPAC name is 2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
PubChem CID137031467
Molecular FormulaC19H17N5O6
Molecular Weight411.37 g/mol
Exact Mass411.12
IUPAC Name2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(O)cc1O)c1c(C)[nH]n(-c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C19H17N5O6/c1-10(20-21-18(27)15-7-6-14(25)9-16(15)26)17-11(2)22-23(19(17)28)12-4-3-5-13(8-12)24(29)30/h3-9,22,25-26H,1-2H3,(H,21,27)/b20-10+
InChIKeyOKLNRNXAVLVRSU-KEBDBYFISA-N
XLogP1.95
TPSA162.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
CID 135411764
3-amino-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]benzamide;4-tert-butyl-N-[1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide;2,4-dihydroxy-N-[1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide;2,4-dihydroxy-N-[1-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)ethylideneamino]benzamide;N-[1-(5-methyl-3-oxo-2-pyridin-2-yl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
CID 158105333
2-bromo-N-[1-[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137025083
2,4-dihydroxy-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]benzamide;2-hydroxy-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]benzamide;4-hydroxy-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]benzamide;3-hydroxy-N-[1-[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]naphthalene-2-carboxamide
CID 159203431
2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 136601539
N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide
CID 137035235
N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide
CID 136610246
2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4692567
N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 173466399
3-hydroxy-N-[1-[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethylideneamino]naphthalene-2-carboxamide
CID 136659082
3-bromo-N-[(Z)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135648521
N-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 4913811

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The IUPAC name of 2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide (CID 137031467) is 2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide.
What is the SMILES notation for 2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The canonical SMILES for 2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(O)cc1O)c1c(C)[nH]n(-c2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The InChIKey is OKLNRNXAVLVRSU-KEBDBYFISA-N. The full InChI is InChI=1S/C19H17N5O6/c1-10(20-21-18(27)15-7-6-14(25)9-16(15)26)17-11(2)22-23(19(17)28)12-4-3-5-13(8-12)24(29)30/h3-9,22,25-26H,1-2H3,(H,21,27)/b20-10+.
What are the key properties of 2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide?
2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide has a molecular weight of 411.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide is sourced from PubChem (CID 137031467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).