1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide

C19H16BrN5O5 — CID 135688853

IUPAC1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(Cc3cccc(Br)c3)cc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C19H16BrN5O5/c1-30-17-8-12(5-6-16(17)26)9-21-22-19(27)18-15(25(28)29)11-24(23-18)10-13-3-2-4-14(20)7-13/h2-9,11,26H,10H2,1H3,(H,22,27)/b21-9+
InChIKeyHCWJIILYCPCGMB-ZVBGSRNCSA-N
MW474.27 g/mol
LogP3.08
Rot. Bonds7

About 1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide

1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide (PubChem CID 135688853) has the molecular formula C19H16BrN5O5 and a molecular weight of 474.27 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
PubChem CID135688853
Molecular FormulaC19H16BrN5O5
Molecular Weight474.27 g/mol
Exact Mass473.03
IUPAC Name1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(Cc3cccc(Br)c3)cc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C19H16BrN5O5/c1-30-17-8-12(5-6-16(17)26)9-21-22-19(27)18-15(25(28)29)11-24(23-18)10-13-3-2-4-14(20)7-13/h2-9,11,26H,10H2,1H3,(H,22,27)/b21-9+
InChIKeyHCWJIILYCPCGMB-ZVBGSRNCSA-N
XLogP3.08
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-[(3-bromophenyl)methyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 135688800
1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1272041
1-[(3-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 136668313
1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499935
1-[(3-bromophenyl)methyl]-N-[(2-fluorophenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1275474
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
N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 910159
5-bromo-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136843544
3-bromo-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579599
5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide
CID 4198817
4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1271971

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide (CID 135688853) is 1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide is COc1cc(/C=N/NC(=O)c2nn(Cc3cccc(Br)c3)cc2[N+](=O)[O-])ccc1O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?
The InChIKey is HCWJIILYCPCGMB-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H16BrN5O5/c1-30-17-8-12(5-6-16(17)26)9-21-22-19(27)18-15(25(28)29)11-24(23-18)10-13-3-2-4-14(20)7-13/h2-9,11,26H,10H2,1H3,(H,22,27)/b21-9+.
What are the key properties of 1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide?
1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide has a molecular weight of 474.27 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 135688853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).