N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide

C19H16Cl2N4O4 — CID 136617919

IUPACN-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide
SMILESCC(=NNC(=O)c1ccc(O)c(O)c1)c1nn(C)c(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C19H16Cl2N4O4/c1-9(22-23-19(29)11-4-6-14(26)15(27)8-11)16-18(28)17(25(2)24-16)10-3-5-12(20)13(21)7-10/h3-8,26-28H,1-2H3,(H,23,29)
InChIKeyNHJYFRDNBWSSFH-UHFFFAOYSA-N
MW435.27 g/mol
LogP3.66
Rot. Bonds4

About N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide

N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide (PubChem CID 136617919) has the molecular formula C19H16Cl2N4O4 and a molecular weight of 435.27 g/mol. Its IUPAC name is N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide
PubChem CID136617919
Molecular FormulaC19H16Cl2N4O4
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC NameN-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide
SMILESCC(=NNC(=O)c1ccc(O)c(O)c1)c1nn(C)c(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C19H16Cl2N4O4/c1-9(22-23-19(29)11-4-6-14(26)15(27)8-11)16-18(28)17(25(2)24-16)10-3-5-12(20)13(21)7-10/h3-8,26-28H,1-2H3,(H,23,29)
InChIKeyNHJYFRDNBWSSFH-UHFFFAOYSA-N
XLogP3.66
TPSA119.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoic acid
CID 87249686
4-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 11213740
methyl 4-[[(Z)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-hydroxybenzoate
CID 87249615
4-[[(Z)-1-[4-hydroxy-1-methyl-5-(4-methylphenyl)pyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 90873279
4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoic acid
CID 59693276
N-[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3-methylbenzamide
CID 88965808
4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693135
5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid
CID 59693162
4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid
CID 118326955
3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-5-nitrobenzoic acid
CID 59693278
methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate
CID 88863981
3,4-dichloro-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]benzamide
CID 4131490

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide?
The IUPAC name of N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide (CID 136617919) is N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide is CC(=NNC(=O)c1ccc(O)c(O)c1)c1nn(C)c(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide?
The InChIKey is NHJYFRDNBWSSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O4/c1-9(22-23-19(29)11-4-6-14(26)15(27)8-11)16-18(28)17(25(2)24-16)10-3-5-12(20)13(21)7-10/h3-8,26-28H,1-2H3,(H,23,29).
What are the key properties of N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide?
N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide has a molecular weight of 435.27 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-3,4-dihydroxybenzamide is sourced from PubChem (CID 136617919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).