1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide

C21H20BrN5O6 — CID 5499935

IUPAC1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2nn(Cc3ccc(Br)cc3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C21H20BrN5O6/c1-31-17-8-14(9-18(32-2)20(17)33-3)10-23-24-21(28)19-16(27(29)30)12-26(25-19)11-13-4-6-15(22)7-5-13/h4-10,12H,11H2,1-3H3,(H,24,28)/b23-10-
InChIKeyFOUQAQARDYNBRJ-RMORIDSASA-N
MW518.32 g/mol
LogP3.39
Rot. Bonds9

About 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide

1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 5499935) has the molecular formula C21H20BrN5O6 and a molecular weight of 518.32 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID5499935
Molecular FormulaC21H20BrN5O6
Molecular Weight518.32 g/mol
Exact Mass517.06
IUPAC Name1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2nn(Cc3ccc(Br)cc3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C21H20BrN5O6/c1-31-17-8-14(9-18(32-2)20(17)33-3)10-23-24-21(28)19-16(27(29)30)12-26(25-19)11-13-4-6-15(22)7-5-13/h4-10,12H,11H2,1-3H3,(H,24,28)/b23-10-
InChIKeyFOUQAQARDYNBRJ-RMORIDSASA-N
XLogP3.39
TPSA130.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1272041
1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1273642
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 5499669
1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 135688853
1-[(3-bromophenyl)methyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 135688800
1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275393
1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 136668313
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272073
4-bromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
CID 5499654
4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272024
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 5499935) is 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide is COc1cc(/C=N\NC(=O)c2nn(Cc3ccc(Br)cc3)cc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is FOUQAQARDYNBRJ-RMORIDSASA-N. The full InChI is InChI=1S/C21H20BrN5O6/c1-31-17-8-14(9-18(32-2)20(17)33-3)10-23-24-21(28)19-16(27(29)30)12-26(25-19)11-13-4-6-15(22)7-5-13/h4-10,12H,11H2,1-3H3,(H,24,28)/b23-10-.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 518.32 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 5499935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).