1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone

C21H18N6O3S — CID 41249193

About 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone

1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone (PubChem CID 41249193) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone
• PubChem CID: 41249193
• Molecular Formula: C21H18N6O3S
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.12
• IUPAC Name: 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone
• SMILES: COc1ccc(C2=NN(C(=O)Cn3nnc(-c4ccsc4)n3)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C21H18N6O3S/c1-29-16-6-4-14(5-7-16)17-11-18(19-3-2-9-30-19)27(23-17)20(28)12-26-24-21(22-25-26)15-8-10-31-13-15/h2-10,13,18H,11-12H2,1H3/t18-/m0/s1
• InChIKey: MEOARMQBQDPLQD-SFHVURJKSA-N
• XLogP: 3.38
• TPSA: 98.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone?

The IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone (CID 41249193) is 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone.

What is the SMILES notation for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone?

The canonical SMILES for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone is COc1ccc(C2=NN(C(=O)Cn3nnc(-c4ccsc4)n3)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone?

The InChIKey is MEOARMQBQDPLQD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-29-16-6-4-14(5-7-16)17-11-18(19-3-2-9-30-19)27(23-17)20(28)12-26-24-21(22-25-26)15-8-10-31-13-15/h2-10,13,18H,11-12H2,1H3/t18-/m0/s1.

What are the key properties of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone?

1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone has a molecular weight of 434.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone is sourced from PubChem (CID 41249193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).