1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide

C18H13Br3N4O2 — CID 3668640

IUPAC1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cc(Br)c(O)c(Br)c1)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C18H13Br3N4O2/c19-13-3-1-2-11(6-13)10-25-5-4-16(24-25)18(27)23-22-9-12-7-14(20)17(26)15(21)8-12/h1-9,26H,10H2,(H,23,27)
InChIKeyVSOKLHRQWPABPN-UHFFFAOYSA-N
MW557.04 g/mol
LogP4.69
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide

1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 3668640) has the molecular formula C18H13Br3N4O2 and a molecular weight of 557.04 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID3668640
Molecular FormulaC18H13Br3N4O2
Molecular Weight557.04 g/mol
Exact Mass553.86
IUPAC Name1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cc(Br)c(O)c(Br)c1)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C18H13Br3N4O2/c19-13-3-1-2-11(6-13)10-25-5-4-16(24-25)18(27)23-22-9-12-7-14(20)17(26)15(21)8-12/h1-9,26H,10H2,(H,23,27)
InChIKeyVSOKLHRQWPABPN-UHFFFAOYSA-N
XLogP4.69
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.04
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 3668640) is 1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide is O=C(NN=Cc1cc(Br)c(O)c(Br)c1)c1ccn(Cc2cccc(Br)c2)n1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is VSOKLHRQWPABPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br3N4O2/c19-13-3-1-2-11(6-13)10-25-5-4-16(24-25)18(27)23-22-9-12-7-14(20)17(26)15(21)8-12/h1-9,26H,10H2,(H,23,27).
What are the key properties of 1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 557.04 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 3668640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).