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

C18H13Br2N5O4 — CID 136858196

IUPAC4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])ccc1O)c1nn(Cc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C18H13Br2N5O4/c19-13-3-1-11(2-4-13)9-24-10-15(20)17(23-24)18(27)22-21-8-12-7-14(25(28)29)5-6-16(12)26/h1-8,10,26H,9H2,(H,22,27)/b21-8-
InChIKeyPERDICZRFWCWMY-WNFQYIGGSA-N
MW523.14 g/mol
LogP3.83
Rot. Bonds6

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

4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 136858196) has the molecular formula C18H13Br2N5O4 and a molecular weight of 523.14 g/mol. Its IUPAC name is 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID136858196
Molecular FormulaC18H13Br2N5O4
Molecular Weight523.14 g/mol
Exact Mass520.93
IUPAC Name4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])ccc1O)c1nn(Cc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C18H13Br2N5O4/c19-13-3-1-11(2-4-13)9-24-10-15(20)17(23-24)18(27)22-21-8-12-7-14(25(28)29)5-6-16(12)26/h1-8,10,26H,9H2,(H,22,27)/b21-8-
InChIKeyPERDICZRFWCWMY-WNFQYIGGSA-N
XLogP3.83
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.14
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272073
1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3603944
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 3897048
4-bromo-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 135788525
4-bromo-N-[(4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1275370
4-bromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 5499973
4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1271971
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275394
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275460
4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273738
4-bromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
CID 5499654
4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 3950946

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide (CID 136858196) is 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide is O=C(N/N=C\c1cc([N+](=O)[O-])ccc1O)c1nn(Cc2ccc(Br)cc2)cc1Br.
What is the InChIKey of 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is PERDICZRFWCWMY-WNFQYIGGSA-N. The full InChI is InChI=1S/C18H13Br2N5O4/c19-13-3-1-11(2-4-13)9-24-10-15(20)17(23-24)18(27)22-21-8-12-7-14(25(28)29)5-6-16(12)26/h1-8,10,26H,9H2,(H,22,27)/b21-8-.
What are the key properties of 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 523.14 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 136858196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).