5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide

C22H24BrN5O3 — CID 5431105

IUPAC5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide
SMILESC/C(=N\NC(=O)c1ccc(Cn2cc(Br)cn2)o1)c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C22H24BrN5O3/c1-14(15-6-5-7-17(10-15)25-21(30)22(2,3)4)26-27-20(29)19-9-8-18(31-19)13-28-12-16(23)11-24-28/h5-12H,13H2,1-4H3,(H,25,30)(H,27,29)/b26-14+
InChIKeyXZWMDXUFUGSBCS-VULFUBBASA-N
MW486.37 g/mol
LogP4.43
Rot. Bonds6

About 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide

5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide (PubChem CID 5431105) has the molecular formula C22H24BrN5O3 and a molecular weight of 486.37 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide
PubChem CID5431105
Molecular FormulaC22H24BrN5O3
Molecular Weight486.37 g/mol
Exact Mass485.11
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide
SMILESC/C(=N\NC(=O)c1ccc(Cn2cc(Br)cn2)o1)c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C22H24BrN5O3/c1-14(15-6-5-7-17(10-15)25-21(30)22(2,3)4)26-27-20(29)19-9-8-18(31-19)13-28-12-16(23)11-24-28/h5-12H,13H2,1-4H3,(H,25,30)(H,27,29)/b26-14+
InChIKeyXZWMDXUFUGSBCS-VULFUBBASA-N
XLogP4.43
TPSA101.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 1012419
N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide
CID 3532118
5-[(4-bromopyrazol-1-yl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)furan-2-carboxamide
CID 35334176
N-[3-[(E)-N-(2,2-dimethylpropanoylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide
CID 17338244
5-[(4-bromopyrazol-1-yl)methyl]-N-[(2S)-3-methylbutan-2-yl]furan-2-carboxamide
CID 95280433
N-[1-[4-[(2-methylbenzoyl)amino]phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 1020987
methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 920228
5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 3574616
5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 1028131
methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449071
5-[(4-bromopyrazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 35334164
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
CID 19454562

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide (CID 5431105) is 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide is C/C(=N\NC(=O)c1ccc(Cn2cc(Br)cn2)o1)c1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide?
The InChIKey is XZWMDXUFUGSBCS-VULFUBBASA-N. The full InChI is InChI=1S/C22H24BrN5O3/c1-14(15-6-5-7-17(10-15)25-21(30)22(2,3)4)26-27-20(29)19-9-8-18(31-19)13-28-12-16(23)11-24-28/h5-12H,13H2,1-4H3,(H,25,30)(H,27,29)/b26-14+.
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide?
5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide has a molecular weight of 486.37 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-1-[3-(2,2-dimethylpropanoylamino)phenyl]ethylideneamino]furan-2-carboxamide is sourced from PubChem (CID 5431105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).