1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H10Br2ClF3N4O2 — CID 137064040

IUPAC1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H10Br2ClF3N4O2/c19-10-5-9(15(29)14(20)6-10)7-25-27-17(30)13-8-26-28(16(13)18(22,23)24)12-3-1-11(21)2-4-12/h1-8,29H,(H,27,30)
InChIKeyLSRIEDZATHMNEZ-UHFFFAOYSA-N
MW566.56 g/mol
LogP5.54
Rot. Bonds4

About 1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 137064040) has the molecular formula C18H10Br2ClF3N4O2 and a molecular weight of 566.56 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID137064040
Molecular FormulaC18H10Br2ClF3N4O2
Molecular Weight566.56 g/mol
Exact Mass563.88
IUPAC Name1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H10Br2ClF3N4O2/c19-10-5-9(15(29)14(20)6-10)7-25-27-17(30)13-8-26-28(16(13)18(22,23)24)12-3-1-11(21)2-4-12/h1-8,29H,(H,27,30)
InChIKeyLSRIEDZATHMNEZ-UHFFFAOYSA-N
XLogP5.54
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 136002269
1-(4-chlorophenyl)-N-[(E)-1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 136002274
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 136159897
1-(4-chlorophenyl)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 136488512
1-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 136488514
1-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 136488546
1-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 136488561
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 136639783
1-(4-chlorophenyl)-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 137031084
1-(4-chlorophenyl)-N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 137032108
1-(4-chlorophenyl)-5-(1,1-difluoroprop-2-enyl)-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-4-carboxamide
CID 137083214
1-(4-chlorophenyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 137155353

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 137064040) is 1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NN=Cc1cc(Br)cc(Br)c1O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LSRIEDZATHMNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br2ClF3N4O2/c19-10-5-9(15(29)14(20)6-10)7-25-27-17(30)13-8-26-28(16(13)18(22,23)24)12-3-1-11(21)2-4-12/h1-8,29H,(H,27,30).
What are the key properties of 1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 566.56 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 137064040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).