5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide

C18H17BrFN3O2 — CID 1017838

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)cc1F
InChIInChI=1S/C18H17BrFN3O2/c1-10-4-5-13(8-15(10)20)21-18(24)16-7-6-14(25-16)9-23-12(3)17(19)11(2)22-23/h4-8H,9H2,1-3H3,(H,21,24)
InChIKeyKGTHAEVTFMURGM-UHFFFAOYSA-N
MW406.26 g/mol
LogP4.60
Rot. Bonds4

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide (PubChem CID 1017838) has the molecular formula C18H17BrFN3O2 and a molecular weight of 406.26 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide
PubChem CID1017838
Molecular FormulaC18H17BrFN3O2
Molecular Weight406.26 g/mol
Exact Mass405.05
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)cc1F
InChIInChI=1S/C18H17BrFN3O2/c1-10-4-5-13(8-15(10)20)21-18(24)16-7-6-14(25-16)9-23-12(3)17(19)11(2)22-23/h4-8H,9H2,1-3H3,(H,21,24)
InChIKeyKGTHAEVTFMURGM-UHFFFAOYSA-N
XLogP4.60
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide (CID 1017838) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide is Cc1ccc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)cc1F.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide?
The InChIKey is KGTHAEVTFMURGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O2/c1-10-4-5-13(8-15(10)20)21-18(24)16-7-6-14(25-16)9-23-12(3)17(19)11(2)22-23/h4-8H,9H2,1-3H3,(H,21,24).
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide has a molecular weight of 406.26 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 1017838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).