5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide

C16H14BrN3O2 — CID 1017772

IUPAC5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIInChI=1S/C16H14BrN3O2/c1-11-2-4-13(5-3-11)19-16(21)15-7-6-14(22-15)10-20-9-12(17)8-18-20/h2-9H,10H2,1H3,(H,19,21)
InChIKeyVXQYNDNEMDUXOQ-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.85
Rot. Bonds4

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

5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide (PubChem CID 1017772) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide
PubChem CID1017772
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1
InChIInChI=1S/C16H14BrN3O2/c1-11-2-4-13(5-3-11)19-16(21)15-7-6-14(22-15)10-20-9-12(17)8-18-20/h2-9H,10H2,1H3,(H,19,21)
InChIKeyVXQYNDNEMDUXOQ-UHFFFAOYSA-N
XLogP3.85
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide (CID 1017772) is 5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide is Cc1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide?
The InChIKey is VXQYNDNEMDUXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-11-2-4-13(5-3-11)19-16(21)15-7-6-14(22-15)10-20-9-12(17)8-18-20/h2-9H,10H2,1H3,(H,19,21).
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide?
5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide has a molecular weight of 360.21 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromopyrazol-1-yl)methyl]-N-(4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 1017772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).