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

C21H17F2N5O3S — CID 177006617

IUPAC2-[[5-(difluoromethyl)-3-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccccc1C1(c2noc(-c3cc(C(F)F)n(Cc4nc(C(=O)O)cs4)n3)n2)CC1
InChIInChI=1S/C21H17F2N5O3S/c1-11-4-2-3-5-12(11)21(6-7-21)20-25-18(31-27-20)13-8-15(17(22)23)28(26-13)9-16-24-14(10-32-16)19(29)30/h2-5,8,10,17H,6-7,9H2,1H3,(H,29,30)
InChIKeyIEECONZJUAFUSM-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.46
Rot. Bonds7

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

2-[[5-(difluoromethyl)-3-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 177006617) has the molecular formula C21H17F2N5O3S and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[[5-(difluoromethyl)-3-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(difluoromethyl)-3-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID177006617
Molecular FormulaC21H17F2N5O3S
Molecular Weight457.46 g/mol
Exact Mass457.10
IUPAC Name2-[[5-(difluoromethyl)-3-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccccc1C1(c2noc(-c3cc(C(F)F)n(Cc4nc(C(=O)O)cs4)n3)n2)CC1
InChIInChI=1S/C21H17F2N5O3S/c1-11-4-2-3-5-12(11)21(6-7-21)20-25-18(31-27-20)13-8-15(17(22)23)28(26-13)9-16-24-14(10-32-16)19(29)30/h2-5,8,10,17H,6-7,9H2,1H3,(H,29,30)
InChIKeyIEECONZJUAFUSM-UHFFFAOYSA-N
XLogP4.46
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethyl)-3-[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-[[5-(difluoromethyl)-3-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 177006617) is 2-[[5-(difluoromethyl)-3-[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-[[5-(difluoromethyl)-3-[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-[[5-(difluoromethyl)-3-[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)n(Cc4nc(C(=O)O)cs4)n3)n2)CC1.
What is the InChIKey of 2-[[5-(difluoromethyl)-3-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IEECONZJUAFUSM-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)13-8-15(17(22)23)28(26-13)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-[[5-(difluoromethyl)-3-[3-[1-(2-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[5-(difluoromethyl)-3-[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-[[5-(difluoromethyl)-3-[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 177006617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).