N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide

C19H16Cl2N4O3 — CID 136610246

IUPACN-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide
SMILESCC(=NNC(=O)c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C19H16Cl2N4O3/c1-10(22-23-18(27)12-4-3-5-14(26)8-12)17-11(2)24-25(19(17)28)13-6-7-15(20)16(21)9-13/h3-9,24,26H,1-2H3,(H,23,27)
InChIKeyMZUBCDQPIDVZCO-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.64
Rot. Bonds4

About N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide

N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide (PubChem CID 136610246) has the molecular formula C19H16Cl2N4O3 and a molecular weight of 419.27 g/mol. Its IUPAC name is N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide
PubChem CID136610246
Molecular FormulaC19H16Cl2N4O3
Molecular Weight419.27 g/mol
Exact Mass418.06
IUPAC NameN-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide
SMILESCC(=NNC(=O)c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C19H16Cl2N4O3/c1-10(22-23-18(27)12-4-3-5-14(26)8-12)17-11(2)24-25(19(17)28)13-6-7-15(20)16(21)9-13/h3-9,24,26H,1-2H3,(H,23,27)
InChIKeyMZUBCDQPIDVZCO-UHFFFAOYSA-N
XLogP3.64
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide
CID 137161805
N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide
CID 135977546
3-bromo-N-[(Z)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135648521
3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137158426
N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide
CID 137146831
4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 140914000
N-[(E)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]-3-nitrobenzamide
CID 135411764
N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 136636447
N-[1-[2-[3-(fluoromethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 173466399
2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
CID 135977539
2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137031467
2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 136601539

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide?
The IUPAC name of N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide (CID 136610246) is N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide.
What is the SMILES notation for N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide?
The canonical SMILES for N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide is CC(=NNC(=O)c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide?
The InChIKey is MZUBCDQPIDVZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3/c1-10(22-23-18(27)12-4-3-5-14(26)8-12)17-11(2)24-25(19(17)28)13-6-7-15(20)16(21)9-13/h3-9,24,26H,1-2H3,(H,23,27).
What are the key properties of N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide?
N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide has a molecular weight of 419.27 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide is sourced from PubChem (CID 136610246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).