(6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

C17H12Br3ClN2O2 — CID 145487227

IUPAC(6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(C1=CCC=C(Cl)C(Br)=C1)N1CCC(c2cc(Br)c(O)c(Br)c2)=N1
InChIInChI=1S/C17H12Br3ClN2O2/c18-11-6-9(2-1-3-14(11)21)17(25)23-5-4-15(22-23)10-7-12(19)16(24)13(20)8-10/h2-3,6-8,24H,1,4-5H2
InChIKeyXEGCUBWPQDJJMN-UHFFFAOYSA-N
MW551.46 g/mol
LogP5.59
Rot. Bonds2

About (6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

(6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 145487227) has the molecular formula C17H12Br3ClN2O2 and a molecular weight of 551.46 g/mol. Its IUPAC name is (6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID145487227
Molecular FormulaC17H12Br3ClN2O2
Molecular Weight551.46 g/mol
Exact Mass547.81
IUPAC Name(6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(C1=CCC=C(Cl)C(Br)=C1)N1CCC(c2cc(Br)c(O)c(Br)c2)=N1
InChIInChI=1S/C17H12Br3ClN2O2/c18-11-6-9(2-1-3-14(11)21)17(25)23-5-4-15(22-23)10-7-12(19)16(24)13(20)8-10/h2-3,6-8,24H,1,4-5H2
InChIKeyXEGCUBWPQDJJMN-UHFFFAOYSA-N
XLogP5.59
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 145487227) is (6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is O=C(C1=CCC=C(Cl)C(Br)=C1)N1CCC(c2cc(Br)c(O)c(Br)c2)=N1.
What is the InChIKey of (6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is XEGCUBWPQDJJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br3ClN2O2/c18-11-6-9(2-1-3-14(11)21)17(25)23-5-4-15(22-23)10-7-12(19)16(24)13(20)8-10/h2-3,6-8,24H,1,4-5H2.
What are the key properties of (6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
(6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 551.46 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-5-chlorocyclohepta-1,4,6-trien-1-yl)-[5-(3,5-dibromo-4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 145487227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).