5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide

C18H18BrN5O2 — CID 6874059

IUPAC5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIInChI=1S/C18H18BrN5O2/c1-23(2)15-5-3-13(4-6-15)9-20-22-18(25)17-8-7-16(26-17)12-24-11-14(19)10-21-24/h3-11H,12H2,1-2H3,(H,22,25)/b20-9+
InChIKeyQJVJBHBNVMMIMD-AWQFTUOYSA-N
MW416.28 g/mol
LogP3.12
Rot. Bonds6

About 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide

5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide (PubChem CID 6874059) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide
PubChem CID6874059
Molecular FormulaC18H18BrN5O2
Molecular Weight416.28 g/mol
Exact Mass415.06
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIInChI=1S/C18H18BrN5O2/c1-23(2)15-5-3-13(4-6-15)9-20-22-18(25)17-8-7-16(26-17)12-24-11-14(19)10-21-24/h3-11H,12H2,1-2H3,(H,22,25)/b20-9+
InChIKeyQJVJBHBNVMMIMD-AWQFTUOYSA-N
XLogP3.12
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide (CID 6874059) is 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide is CN(C)c1ccc(/C=N/NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide?
The InChIKey is QJVJBHBNVMMIMD-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-23(2)15-5-3-13(4-6-15)9-20-22-18(25)17-8-7-16(26-17)12-24-11-14(19)10-21-24/h3-11H,12H2,1-2H3,(H,22,25)/b20-9+.
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide?
5-[(4-bromopyrazol-1-yl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 416.28 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 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)-[4-(dimethylamino)phenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 6874059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).