2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

C21H17F2N5O3S — CID 177006919

About 2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 177006919) has the molecular formula C21H17F2N5O3S and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 177006919
• Molecular Formula: C21H17F2N5O3S
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.10
• IUPAC Name: 2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1ccccc1C1(c2noc(-c3cc(C(F)F)nn3Cc3nc(C(=O)O)cs3)n2)CC1
• InChI: InChI=1S/C21H17F2N5O3S/c1-11-4-2-3-5-12(11)21(6-7-21)20-25-18(31-27-20)15-8-13(17(22)23)26-28(15)9-16-24-14(10-32-16)19(29)30/h2-5,8,10,17H,6-7,9H2,1H3,(H,29,30)
• InChIKey: RNMPTTXORCRDKI-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 106.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 177006919) is 2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is Cc1ccccc1C1(c2noc(-c3cc(C(F)F)nn3Cc3nc(C(=O)O)cs3)n2)CC1.

What is the InChIKey of 2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is RNMPTTXORCRDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3S/c1-11-4-2-3-5-12(11)21(6-7-21)20-25-18(31-27-20)15-8-13(17(22)23)26-28(15)9-16-24-14(10-32-16)19(29)30/h2-5,8,10,17H,6-7,9H2,1H3,(H,29,30).

What are the key properties of 2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?

2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 457.46 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(difluoromethyl)-5-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 177006919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).