5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide

C19H26BrN3O2 — CID 51423941

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide (PubChem CID 51423941) has the molecular formula C19H26BrN3O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide
• PubChem CID: 51423941
• Molecular Formula: C19H26BrN3O2
• Molecular Weight: 408.34 g/mol
• Exact Mass: 407.12
• IUPAC Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)o2)c(C)c1Br
• InChI: InChI=1S/C19H26BrN3O2/c1-11-6-5-7-16(12(11)2)21-19(24)17-9-8-15(25-17)10-23-14(4)18(20)13(3)22-23/h8-9,11-12,16H,5-7,10H2,1-4H3,(H,21,24)/t11-,12+,16+/m1/s1
• InChIKey: ATHZNKYNBBAFKI-WQGACYEGSA-N
• XLogP: 4.46
• TPSA: 60.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.34
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide (CID 51423941) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)o2)c(C)c1Br.

What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide?

The InChIKey is ATHZNKYNBBAFKI-WQGACYEGSA-N. The full InChI is InChI=1S/C19H26BrN3O2/c1-11-6-5-7-16(12(11)2)21-19(24)17-9-8-15(25-17)10-23-14(4)18(20)13(3)22-23/h8-9,11-12,16H,5-7,10H2,1-4H3,(H,21,24)/t11-,12+,16+/m1/s1.

What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide?

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide has a molecular weight of 408.34 g/mol, XLogP of 4.46, 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-[(1S,2S,3R)-2,3-dimethylcyclohexyl]furan-2-carboxamide is sourced from PubChem (CID 51423941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).