5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide

C18H13BrFN7O4 — CID 19465224

IUPAC5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C18H13BrFN7O4/c19-14-9-25(23-16(14)27(29)30)8-13-5-6-15(31-13)17(28)22-18-21-10-26(24-18)7-11-1-3-12(20)4-2-11/h1-6,9-10H,7-8H2,(H,22,24,28)
InChIKeyUNBKJJCLFGUTNU-UHFFFAOYSA-N
MW490.25 g/mol
LogP3.23
Rot. Bonds7

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 19465224) has the molecular formula C18H13BrFN7O4 and a molecular weight of 490.25 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
PubChem CID19465224
Molecular FormulaC18H13BrFN7O4
Molecular Weight490.25 g/mol
Exact Mass489.02
IUPAC Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C18H13BrFN7O4/c19-14-9-25(23-16(14)27(29)30)8-13-5-6-15(31-13)17(28)22-18-21-10-26(24-18)7-11-1-3-12(20)4-2-11/h1-6,9-10H,7-8H2,(H,22,24,28)
InChIKeyUNBKJJCLFGUTNU-UHFFFAOYSA-N
XLogP3.23
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465237
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide
CID 19463436
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 19463467
methyl 2-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]acetate
CID 19465211
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
CID 19465140
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-chloro-2-methylphenyl)furan-2-carboxamide
CID 19463438
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460858
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
CID 19465114
N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19465130
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
CID 19465319
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19465212
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19465285

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 19465224) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is O=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1.
What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
The InChIKey is UNBKJJCLFGUTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN7O4/c19-14-9-25(23-16(14)27(29)30)8-13-5-6-15(31-13)17(28)22-18-21-10-26(24-18)7-11-1-3-12(20)4-2-11/h1-6,9-10H,7-8H2,(H,22,24,28).
What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide has a molecular weight of 490.25 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 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-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19465224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).