4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide

C21H17N7O3S — CID 42028601

About 4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide

4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide (PubChem CID 42028601) has the molecular formula C21H17N7O3S and a molecular weight of 447.48 g/mol. Its IUPAC name is 4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide
• PubChem CID: 42028601
• Molecular Formula: C21H17N7O3S
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.11
• IUPAC Name: 4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide
• SMILES: NC(=O)c1ccc(-c2nnn(CC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)n2)cc1
• InChI: InChI=1S/C21H17N7O3S/c22-20(30)13-5-7-14(8-6-13)21-23-26-27(25-21)12-19(29)28-16(17-3-1-9-31-17)11-15(24-28)18-4-2-10-32-18/h1-10,16H,11-12H2,(H2,22,30)/t16-/m0/s1
• InChIKey: RYEDMJBRLRNQQZ-INIZCTEOSA-N
• XLogP: 2.47
• TPSA: 132.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide?

The IUPAC name of 4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide (CID 42028601) is 4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide.

What is the SMILES notation for 4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide?

The canonical SMILES for 4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide is NC(=O)c1ccc(-c2nnn(CC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)n2)cc1.

What is the InChIKey of 4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide?

The InChIKey is RYEDMJBRLRNQQZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17N7O3S/c22-20(30)13-5-7-14(8-6-13)21-23-26-27(25-21)12-19(29)28-16(17-3-1-9-31-17)11-15(24-28)18-4-2-10-32-18/h1-10,16H,11-12H2,(H2,22,30)/t16-/m0/s1.

What are the key properties of 4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide?

4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide has a molecular weight of 447.48 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]tetrazol-5-yl]benzamide is sourced from PubChem (CID 42028601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).