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

C18H12Br3N5O4 — CID 3897048

IUPAC4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cc(Br)c(O)c(Br)c1)c1nn(Cc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C18H12Br3N5O4/c19-13-5-11(6-14(20)17(13)27)7-22-23-18(28)16-15(21)9-25(24-16)8-10-1-3-12(4-2-10)26(29)30/h1-7,9,27H,8H2,(H,23,28)
InChIKeyNNIPIUFAKZCVOE-UHFFFAOYSA-N
MW602.04 g/mol
LogP4.60
Rot. Bonds6

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

4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 3897048) has the molecular formula C18H12Br3N5O4 and a molecular weight of 602.04 g/mol. Its IUPAC name is 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
PubChem CID3897048
Molecular FormulaC18H12Br3N5O4
Molecular Weight602.04 g/mol
Exact Mass598.84
IUPAC Name4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cc(Br)c(O)c(Br)c1)c1nn(Cc2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C18H12Br3N5O4/c19-13-5-11(6-14(20)17(13)27)7-22-23-18(28)16-15(21)9-25(24-16)8-10-1-3-12(4-2-10)26(29)30/h1-7,9,27H,8H2,(H,23,28)
InChIKeyNNIPIUFAKZCVOE-UHFFFAOYSA-N
XLogP4.60
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.04
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-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-1-[(4-bromophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272073
4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1271971
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858252
4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273738
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858196
4-bromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 5499973
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275460
4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 3950946
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275394
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 5499669

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (CID 3897048) is 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is O=C(NN=Cc1cc(Br)c(O)c(Br)c1)c1nn(Cc2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is NNIPIUFAKZCVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br3N5O4/c19-13-5-11(6-14(20)17(13)27)7-22-23-18(28)16-15(21)9-25(24-16)8-10-1-3-12(4-2-10)26(29)30/h1-7,9,27H,8H2,(H,23,28).
What are the key properties of 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 602.04 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 3897048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).