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

C18H14Br2N4O2 — CID 1275460

IUPAC4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1ccc(O)cc1)c1nn(Cc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C18H14Br2N4O2/c19-14-5-1-13(2-6-14)10-24-11-16(20)17(23-24)18(26)22-21-9-12-3-7-15(25)8-4-12/h1-9,11,25H,10H2,(H,22,26)
InChIKeyCLUCKVZUHYMYHB-UHFFFAOYSA-N
MW478.14 g/mol
LogP3.93
Rot. Bonds5

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

4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 1275460) has the molecular formula C18H14Br2N4O2 and a molecular weight of 478.14 g/mol. Its IUPAC name is 4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID1275460
Molecular FormulaC18H14Br2N4O2
Molecular Weight478.14 g/mol
Exact Mass475.95
IUPAC Name4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1ccc(O)cc1)c1nn(Cc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C18H14Br2N4O2/c19-14-5-1-13(2-6-14)10-24-11-16(20)17(23-24)18(26)22-21-9-12-3-7-15(25)8-4-12/h1-9,11,25H,10H2,(H,22,26)
InChIKeyCLUCKVZUHYMYHB-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_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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Related Compounds

4-bromo-N-[(4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1275370
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272073
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275394
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858196
4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272024
4-bromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
CID 5499654
4-bromo-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 135788525
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 5499669
4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273738
4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
CID 1275461
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499672
4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1271971

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 1275460) is 4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide is O=C(NN=Cc1ccc(O)cc1)c1nn(Cc2ccc(Br)cc2)cc1Br.
What is the InChIKey of 4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is CLUCKVZUHYMYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N4O2/c19-14-5-1-13(2-6-14)10-24-11-16(20)17(23-24)18(26)22-21-9-12-3-7-15(25)8-4-12/h1-9,11,25H,10H2,(H,22,26).
What are the key properties of 4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]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 4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 1275460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).