1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone

C22H24N6O3S — CID 41250044

About 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone

1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone (PubChem CID 41250044) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
• PubChem CID: 41250044
• Molecular Formula: C22H24N6O3S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.16
• IUPAC Name: 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
• SMILES: Cc1ccc(C2=NN(C(=O)CSc3nnnn3C[C@@H]3CCCO3)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C22H24N6O3S/c1-15-6-8-16(9-7-15)18-12-19(20-5-3-11-31-20)28(24-18)21(29)14-32-22-23-25-26-27(22)13-17-4-2-10-30-17/h3,5-9,11,17,19H,2,4,10,12-14H2,1H3/t17-,19-/m0/s1
• InChIKey: DBORYMMAJXOEET-HKUYNNGSSA-N
• XLogP: 3.22
• TPSA: 98.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	3.22
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-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?

The IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone (CID 41250044) is 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone.

What is the SMILES notation for 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?

The canonical SMILES for 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone is Cc1ccc(C2=NN(C(=O)CSc3nnnn3C[C@@H]3CCCO3)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?

The InChIKey is DBORYMMAJXOEET-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-15-6-8-16(9-7-15)18-12-19(20-5-3-11-31-20)28(24-18)21(29)14-32-22-23-25-26-27(22)13-17-4-2-10-30-17/h3,5-9,11,17,19H,2,4,10,12-14H2,1H3/t17-,19-/m0/s1.

What are the key properties of 1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?

1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone has a molecular weight of 452.54 g/mol, XLogP of 3.22, 7 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-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 41250044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).