5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide

C16H12BrClN4O3 — CID 1028131

IUPAC5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide
SMILESO=C(NN=Cc1cc(Cl)ccc1O)c1ccc(Cn2cc(Br)cn2)o1
InChIInChI=1S/C16H12BrClN4O3/c17-11-7-20-22(8-11)9-13-2-4-15(25-13)16(24)21-19-6-10-5-12(18)1-3-14(10)23/h1-8,23H,9H2,(H,21,24)
InChIKeyFVTCQGOFNNCRTK-UHFFFAOYSA-N
MW423.65 g/mol
LogP3.41
Rot. Bonds5

About 5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide

5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 1028131) has the molecular formula C16H12BrClN4O3 and a molecular weight of 423.65 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide
PubChem CID1028131
Molecular FormulaC16H12BrClN4O3
Molecular Weight423.65 g/mol
Exact Mass421.98
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide
SMILESO=C(NN=Cc1cc(Cl)ccc1O)c1ccc(Cn2cc(Br)cn2)o1
InChIInChI=1S/C16H12BrClN4O3/c17-11-7-20-22(8-11)9-13-2-4-15(25-13)16(24)21-19-6-10-5-12(18)1-3-14(10)23/h1-8,23H,9H2,(H,21,24)
InChIKeyFVTCQGOFNNCRTK-UHFFFAOYSA-N
XLogP3.41
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 135533634
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 135635026
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 135842522
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 3343727
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275394
5-[(4-bromopyrazol-1-yl)methyl]-N-[(2-chlorophenyl)methyl]furan-2-carboxamide
CID 35334159
5-[(4-bromopyrazol-1-yl)methyl]-N-[(2S)-3-methylbutan-2-yl]furan-2-carboxamide
CID 95280433
5-[(4-bromopyrazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 35334164
methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 920228
5-[(4-bromopyrazol-1-yl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)furan-2-carboxamide
CID 35334176
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
CID 996913
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 135590172

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide (CID 1028131) is 5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide is O=C(NN=Cc1cc(Cl)ccc1O)c1ccc(Cn2cc(Br)cn2)o1.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is FVTCQGOFNNCRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN4O3/c17-11-7-20-22(8-11)9-13-2-4-15(25-13)16(24)21-19-6-10-5-12(18)1-3-14(10)23/h1-8,23H,9H2,(H,21,24).
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide?
5-[(4-bromopyrazol-1-yl)methyl]-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 423.65 g/mol, XLogP of 3.41, 5 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-[(5-chloro-2-hydroxyphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 1028131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).