5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide

C17H14BrN5O6 — CID 135433306

IUPAC5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)c1O
InChIInChI=1S/C17H14BrN5O6/c1-28-13-4-2-3-10(15(13)24)7-19-20-17(25)14-6-5-11(29-14)8-22-9-12(18)16(21-22)23(26)27/h2-7,9,24H,8H2,1H3,(H,20,25)/b19-7-
InChIKeyAIPRPVPORLDDEX-GXHLCREISA-N
MW464.23 g/mol
LogP2.67
Rot. Bonds7

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 135433306) has the molecular formula C17H14BrN5O6 and a molecular weight of 464.23 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide
PubChem CID135433306
Molecular FormulaC17H14BrN5O6
Molecular Weight464.23 g/mol
Exact Mass463.01
IUPAC Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)c1O
InChIInChI=1S/C17H14BrN5O6/c1-28-13-4-2-3-10(15(13)24)7-19-20-17(25)14-6-5-11(29-14)8-22-9-12(18)16(21-22)23(26)27/h2-7,9,24H,8H2,1H3,(H,20,25)/b19-7-
InChIKeyAIPRPVPORLDDEX-GXHLCREISA-N
XLogP2.67
TPSA145.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.23
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide (CID 135433306) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide is COc1cccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)c1O.
What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is AIPRPVPORLDDEX-GXHLCREISA-N. The full InChI is InChI=1S/C17H14BrN5O6/c1-28-13-4-2-3-10(15(13)24)7-19-20-17(25)14-6-5-11(29-14)8-22-9-12(18)16(21-22)23(26)27/h2-7,9,24H,8H2,1H3,(H,20,25)/b19-7-.
What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide?
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 464.23 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 135433306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).