5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide

C16H8BrF5N4O2 — CID 6873479

IUPAC5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide
SMILESO=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1ccc(Cn2cc(Br)cn2)o1
InChIInChI=1S/C16H8BrF5N4O2/c17-7-3-24-26(5-7)6-8-1-2-10(28-8)16(27)25-23-4-9-11(18)13(20)15(22)14(21)12(9)19/h1-5H,6H2,(H,25,27)/b23-4+
InChIKeyNTZQMVXQJKADOR-QFSHWATDSA-N
MW463.16 g/mol
LogP3.75
Rot. Bonds5

About 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide

5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide (PubChem CID 6873479) has the molecular formula C16H8BrF5N4O2 and a molecular weight of 463.16 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide
PubChem CID6873479
Molecular FormulaC16H8BrF5N4O2
Molecular Weight463.16 g/mol
Exact Mass461.98
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide
SMILESO=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1ccc(Cn2cc(Br)cn2)o1
InChIInChI=1S/C16H8BrF5N4O2/c17-7-3-24-26(5-7)6-8-1-2-10(28-8)16(27)25-23-4-9-11(18)13(20)15(22)14(21)12(9)19/h1-5H,6H2,(H,25,27)/b23-4+
InChIKeyNTZQMVXQJKADOR-QFSHWATDSA-N
XLogP3.75
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.16
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide (CID 6873479) is 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide is O=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1ccc(Cn2cc(Br)cn2)o1.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is NTZQMVXQJKADOR-QFSHWATDSA-N. The full InChI is InChI=1S/C16H8BrF5N4O2/c17-7-3-24-26(5-7)6-8-1-2-10(28-8)16(27)25-23-4-9-11(18)13(20)15(22)14(21)12(9)19/h1-5H,6H2,(H,25,27)/b23-4+.
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide?
5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 463.16 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 6873479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).