1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide

C18H13BrFN5O3 — CID 5499669

IUPAC1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
SMILESO=C(N/N=C\c1ccc(F)cc1)c1nn(Cc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13BrFN5O3/c19-14-5-1-13(2-6-14)10-24-11-16(25(27)28)17(23-24)18(26)22-21-9-12-3-7-15(20)8-4-12/h1-9,11H,10H2,(H,22,26)/b21-9-
InChIKeyPBEBKUROAMGCTC-NKVSQWTQSA-N
MW446.24 g/mol
LogP3.51
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide

1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide (PubChem CID 5499669) has the molecular formula C18H13BrFN5O3 and a molecular weight of 446.24 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
PubChem CID5499669
Molecular FormulaC18H13BrFN5O3
Molecular Weight446.24 g/mol
Exact Mass445.02
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
SMILESO=C(N/N=C\c1ccc(F)cc1)c1nn(Cc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13BrFN5O3/c19-14-5-1-13(2-6-14)10-24-11-16(25(27)28)17(23-24)18(26)22-21-9-12-3-7-15(20)8-4-12/h1-9,11H,10H2,(H,22,26)/b21-9-
InChIKeyPBEBKUROAMGCTC-NKVSQWTQSA-N
XLogP3.51
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.24
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272073
1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499935
1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1273642
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275460
1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273633
4-bromo-N-[(4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1275370
1-[(3-bromophenyl)methyl]-N-[(2-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1275474
1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 135688853
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-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 3897048

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide (CID 5499669) is 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide is O=C(N/N=C\c1ccc(F)cc1)c1nn(Cc2ccc(Br)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The InChIKey is PBEBKUROAMGCTC-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H13BrFN5O3/c19-14-5-1-13(2-6-14)10-24-11-16(25(27)28)17(23-24)18(26)22-21-9-12-3-7-15(20)8-4-12/h1-9,11H,10H2,(H,22,26)/b21-9-.
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide has a molecular weight of 446.24 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 5499669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).