N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H15F3N4O3 — CID 135516997

IUPACN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1O
InChIInChI=1S/C19H15F3N4O3/c1-29-15-9-5-6-12(16(15)27)10-23-25-18(28)14-11-24-26(17(14)19(20,21)22)13-7-3-2-4-8-13/h2-11,27H,1H3,(H,25,28)/b23-10+
InChIKeyUHURPZHHAJGWDK-AUEPDCJTSA-N
MW404.35 g/mol
LogP3.37
Rot. Bonds5

About N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135516997) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID135516997
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1O
InChIInChI=1S/C19H15F3N4O3/c1-29-15-9-5-6-12(16(15)27)10-23-25-18(28)14-11-24-26(17(14)19(20,21)22)13-7-3-2-4-8-13/h2-11,27H,1H3,(H,25,28)/b23-10+
InChIKeyUHURPZHHAJGWDK-AUEPDCJTSA-N
XLogP3.37
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

1-phenyl-5-(trifluoromethyl)-N'-[(1E)-1-(3,4,5-trimethoxyphenyl)ethylidene]-1H-pyrazole-4-carbohydrazide
CID 5994795
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968234
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968235
N-[(E)-(3-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 155555031
3-(3,4-Dimethoxy-phenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid amide
CID 882758
N'-[(1Z)-1-(1,3-benzodioxol-5-yl)ethylidene]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide
CID 5991035
1-phenyl-5-(trifluoromethyl)-N'-[(1E)-(2,3,4-trimethoxyphenyl)methylene]-1H-pyrazole-4-carbohydrazide
CID 9642381
4-[(2-Hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 835566
1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091058
1-(2,4-difluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 137091063
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,5-diphenylpyrazole-3-carboxamide
CID 137091077
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 178320375

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135516997) is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1cccc(/C=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is UHURPZHHAJGWDK-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-29-15-9-5-6-12(16(15)27)10-23-25-18(28)14-11-24-26(17(14)19(20,21)22)13-7-3-2-4-8-13/h2-11,27H,1H3,(H,25,28)/b23-10+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 404.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135516997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).