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

C19H12Br2ClF3N4O2 — CID 137156543

IUPAC1-(4-chlorophenyl)-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(=NNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C19H12Br2ClF3N4O2/c1-9(13-6-10(20)7-15(21)16(13)30)27-28-18(31)14-8-26-29(17(14)19(23,24)25)12-4-2-11(22)3-5-12/h2-8,30H,1H3,(H,28,31)
InChIKeyBSNPBOYFTPDCKV-UHFFFAOYSA-N
MW580.59 g/mol
LogP5.93
Rot. Bonds4

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

1-(4-chlorophenyl)-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 137156543) has the molecular formula C19H12Br2ClF3N4O2 and a molecular weight of 580.59 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID137156543
Molecular FormulaC19H12Br2ClF3N4O2
Molecular Weight580.59 g/mol
Exact Mass577.90
IUPAC Name1-(4-chlorophenyl)-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(=NNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C19H12Br2ClF3N4O2/c1-9(13-6-10(20)7-15(21)16(13)30)27-28-18(31)14-8-26-29(17(14)19(23,24)25)12-4-2-11(22)3-5-12/h2-8,30H,1H3,(H,28,31)
InChIKeyBSNPBOYFTPDCKV-UHFFFAOYSA-N
XLogP5.93
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 55.93
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)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 137064040
1-(4-chlorophenyl)-5-(1,1-difluoroprop-2-enyl)-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-4-carboxamide
CID 137083214

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 137156543) is 1-(4-chlorophenyl)-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(=NNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1cc(Br)cc(Br)c1O.
What is the InChIKey of 1-(4-chlorophenyl)-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BSNPBOYFTPDCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2ClF3N4O2/c1-9(13-6-10(20)7-15(21)16(13)30)27-28-18(31)14-8-26-29(17(14)19(23,24)25)12-4-2-11(22)3-5-12/h2-8,30H,1H3,(H,28,31).
What are the key properties of 1-(4-chlorophenyl)-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 580.59 g/mol, XLogP of 5.93, 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-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 137156543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).