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

C26H19Cl2F3N4O3 — CID 137091062

IUPAC1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(C(F)(F)F)cc3)c2C)ccc1O
InChIInChI=1S/C26H19Cl2F3N4O3/c1-14-23(25(37)33-32-13-15-3-10-21(36)22(11-15)38-2)34-35(20-9-8-18(27)12-19(20)28)24(14)16-4-6-17(7-5-16)26(29,30)31/h3-13,36H,1-2H3,(H,33,37)/b32-13+
InChIKeyNWVQGOFRGUFMFB-JJKQSNDFSA-N
MW563.36 g/mol
LogP6.65
Rot. Bonds6

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

1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 137091062) has the molecular formula C26H19Cl2F3N4O3 and a molecular weight of 563.36 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID137091062
Molecular FormulaC26H19Cl2F3N4O3
Molecular Weight563.36 g/mol
Exact Mass562.08
IUPAC Name1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(C(F)(F)F)cc3)c2C)ccc1O
InChIInChI=1S/C26H19Cl2F3N4O3/c1-14-23(25(37)33-32-13-15-3-10-21(36)22(11-15)38-2)34-35(20-9-8-18(27)12-19(20)28)24(14)16-4-6-17(7-5-16)26(29,30)31/h3-13,36H,1-2H3,(H,33,37)/b32-13+
InChIKeyNWVQGOFRGUFMFB-JJKQSNDFSA-N
XLogP6.65
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.36
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 137091062) is 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is COc1cc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(C(F)(F)F)cc3)c2C)ccc1O.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is NWVQGOFRGUFMFB-JJKQSNDFSA-N. The full InChI is InChI=1S/C26H19Cl2F3N4O3/c1-14-23(25(37)33-32-13-15-3-10-21(36)22(11-15)38-2)34-35(20-9-8-18(27)12-19(20)28)24(14)16-4-6-17(7-5-16)26(29,30)31/h3-13,36H,1-2H3,(H,33,37)/b32-13+.
What are the key properties of 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 563.36 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 137091062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).