2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C25H23N3O4S — CID 52534764

About 2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 52534764) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 52534764
• Molecular Formula: C25H23N3O4S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.14
• IUPAC Name: 2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: O=C(CN(Cc1ccc(O)cc1)Cc1ccco1)N1N=C(c2ccco2)C[C@@H]1c1cccs1
• InChI: InChI=1S/C25H23N3O4S/c29-19-9-7-18(8-10-19)15-27(16-20-4-1-11-31-20)17-25(30)28-22(24-6-3-13-33-24)14-21(26-28)23-5-2-12-32-23/h1-13,22,29H,14-17H2/t22-/m1/s1
• InChIKey: PZIYMVFKRCJHHU-JOCHJYFZSA-N
• XLogP: 5.02
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 52534764) is 2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CN(Cc1ccc(O)cc1)Cc1ccco1)N1N=C(c2ccco2)C[C@@H]1c1cccs1.

What is the InChIKey of 2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is PZIYMVFKRCJHHU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N3O4S/c29-19-9-7-18(8-10-19)15-27(16-20-4-1-11-31-20)17-25(30)28-22(24-6-3-13-33-24)14-21(26-28)23-5-2-12-32-23/h1-13,22,29H,14-17H2/t22-/m1/s1.

What are the key properties of 2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 461.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 52534764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).