N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide

C18H14Br2N4O2 — CID 1271938

IUPACN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cc(Br)ccc1O)c1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C18H14Br2N4O2/c19-14-3-1-12(2-4-14)11-24-8-7-16(23-24)18(26)22-21-10-13-9-15(20)5-6-17(13)25/h1-10,25H,11H2,(H,22,26)
InChIKeyYLIJKQZERKCMND-UHFFFAOYSA-N
MW478.14 g/mol
LogP3.93
Rot. Bonds5

About N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 1271938) has the molecular formula C18H14Br2N4O2 and a molecular weight of 478.14 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
PubChem CID1271938
Molecular FormulaC18H14Br2N4O2
Molecular Weight478.14 g/mol
Exact Mass475.95
IUPAC NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cc(Br)ccc1O)c1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C18H14Br2N4O2/c19-14-3-1-12(2-4-14)11-24-8-7-16(23-24)18(26)22-21-10-13-9-15(20)5-6-17(13)25/h1-10,25H,11H2,(H,22,26)
InChIKeyYLIJKQZERKCMND-UHFFFAOYSA-N
XLogP3.93
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.14
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide (CID 1271938) is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide is O=C(NN=Cc1cc(Br)ccc1O)c1ccn(Cc2ccc(Br)cc2)n1.
What is the InChIKey of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is YLIJKQZERKCMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N4O2/c19-14-3-1-12(2-4-14)11-24-8-7-16(23-24)18(26)22-21-10-13-9-15(20)5-6-17(13)25/h1-10,25H,11H2,(H,22,26).
What are the key properties of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide?
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 478.14 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 1271938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).