2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid

C23H28F3N5O3 — CID 54756469

IUPAC2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid
SMILESCCn1nc(-c2nc(-c3ccc(CCN(C)CC(=O)O)c(C(F)(F)F)c3)no2)cc1CC(C)C
InChIInChI=1S/C23H28F3N5O3/c1-5-31-17(10-14(2)3)12-19(28-31)22-27-21(29-34-22)16-7-6-15(18(11-16)23(24,25)26)8-9-30(4)13-20(32)33/h6-7,11-12,14H,5,8-10,13H2,1-4H3,(H,32,33)
InChIKeyMIJTYNYJTWAREM-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.40
Rot. Bonds10

About 2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid

2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid (PubChem CID 54756469) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid
PubChem CID54756469
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid
SMILESCCn1nc(-c2nc(-c3ccc(CCN(C)CC(=O)O)c(C(F)(F)F)c3)no2)cc1CC(C)C
InChIInChI=1S/C23H28F3N5O3/c1-5-31-17(10-14(2)3)12-19(28-31)22-27-21(29-34-22)16-7-6-15(18(11-16)23(24,25)26)8-9-30(4)13-20(32)33/h6-7,11-12,14H,5,8-10,13H2,1-4H3,(H,32,33)
InChIKeyMIJTYNYJTWAREM-UHFFFAOYSA-N
XLogP4.40
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-(5-(5-(1,1-Difluoro-2-methylpropyl)pyridin-2-yl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11611053
3-ethyl-5-[5-(1-ethyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1H-pyridin-2-one
CID 136147416
1-methyl-N-[1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162663246
5-(1-Benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2742654
4-(2,5-dimethyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)-1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 137657865
5-[1-benzyl-3-(tert-butyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2742608
2-(4-ethylphenyl)-5-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-4H,5H-pyrazolo[1,5-a]pyrazin-4-one
CID 27372686
5-(2,5-Dimethylpyrazol-3-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2743875
2-{3-[1-(4-Ethylbenzoyl)piperidin-3-YL]-1,2,4-oxadiazol-5-YL}-6-methyl-4H,5H-pyrazolo[1,5-A]pyrazin-4-one
CID 91908405
5-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2742534
2-(2-methylphenyl)-5-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-4H,5H-pyrazolo[1,5-a]pyrazin-4-one
CID 45498786
4-isopropyl-N-(4-methylphenyl)-2-(2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxamide
CID 53018496

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid (CID 54756469) is 2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid is CCn1nc(-c2nc(-c3ccc(CCN(C)CC(=O)O)c(C(F)(F)F)c3)no2)cc1CC(C)C.
What is the InChIKey of 2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid?
The InChIKey is MIJTYNYJTWAREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-5-31-17(10-14(2)3)12-19(28-31)22-27-21(29-34-22)16-7-6-15(18(11-16)23(24,25)26)8-9-30(4)13-20(32)33/h6-7,11-12,14H,5,8-10,13H2,1-4H3,(H,32,33).
What are the key properties of 2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid?
2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid has a molecular weight of 479.50 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-[1-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl-methylamino]acetic acid is sourced from PubChem (CID 54756469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).