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

C18H13Br2N5O4 — CID 136858252

IUPACN-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(N/N=C\c1cc(Br)c(O)c(Br)c1)c1ccn(Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H13Br2N5O4/c19-14-7-12(8-15(20)17(14)26)9-21-22-18(27)16-5-6-24(23-16)10-11-1-3-13(4-2-11)25(28)29/h1-9,26H,10H2,(H,22,27)/b21-9-
InChIKeySMGUGUUFHPYOBF-NKVSQWTQSA-N
MW523.14 g/mol
LogP3.83
Rot. Bonds6

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

N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 136858252) has the molecular formula C18H13Br2N5O4 and a molecular weight of 523.14 g/mol. Its IUPAC name is N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
PubChem CID136858252
Molecular FormulaC18H13Br2N5O4
Molecular Weight523.14 g/mol
Exact Mass520.93
IUPAC NameN-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(N/N=C\c1cc(Br)c(O)c(Br)c1)c1ccn(Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H13Br2N5O4/c19-14-7-12(8-15(20)17(14)26)9-21-22-18(27)16-5-6-24(23-16)10-11-1-3-13(4-2-11)25(28)29/h1-9,26H,10H2,(H,22,27)/b21-9-
InChIKeySMGUGUUFHPYOBF-NKVSQWTQSA-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_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-[(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
1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275393
1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3603944
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858172
N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 5499685
1-[(4-nitrophenyl)methyl]-N-[(2-phenylmethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 3438696
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
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 6299283
1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273633
1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3584392

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (CID 136858252) is N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is O=C(N/N=C\c1cc(Br)c(O)c(Br)c1)c1ccn(Cc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is SMGUGUUFHPYOBF-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H13Br2N5O4/c19-14-7-12(8-15(20)17(14)26)9-21-22-18(27)16-5-6-24(23-16)10-11-1-3-13(4-2-11)25(28)29/h1-9,26H,10H2,(H,22,27)/b21-9-.
What are the key properties of N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]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 N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 136858252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).