3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid

C17H13F4N5O4 — CID 155271985

IUPAC3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid
SMILESCn1nc(C(F)(F)F)cc1C(=O)NC(CC(=O)O)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C17H13F4N5O4/c1-26-11(7-12(24-26)17(19,20)21)15(29)22-10(6-13(27)28)16-23-14(25-30-16)8-3-2-4-9(18)5-8/h2-5,7,10H,6H2,1H3,(H,22,29)(H,27,28)
InChIKeyJBCQPVZSIGKFNZ-UHFFFAOYSA-N
MW427.31 g/mol
LogP2.57
Rot. Bonds6

About 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid

3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid (PubChem CID 155271985) has the molecular formula C17H13F4N5O4 and a molecular weight of 427.31 g/mol. Its IUPAC name is 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid
PubChem CID155271985
Molecular FormulaC17H13F4N5O4
Molecular Weight427.31 g/mol
Exact Mass427.09
IUPAC Name3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid
SMILESCn1nc(C(F)(F)F)cc1C(=O)NC(CC(=O)O)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C17H13F4N5O4/c1-26-11(7-12(24-26)17(19,20)21)15(29)22-10(6-13(27)28)16-23-14(25-30-16)8-3-2-4-9(18)5-8/h2-5,7,10H,6H2,1H3,(H,22,29)(H,27,28)
InChIKeyJBCQPVZSIGKFNZ-UHFFFAOYSA-N
XLogP2.57
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-3-(trifluoromethyl)-N-[(1S)-1-{3-[2-(trifluoromethyl)pyridin-4-yl]-1,2,4-oxadiazol-5-yl}ethyl]-1H-pyrazole-5-carboxamide
CID 155272065
3-cyclopropyl-1-methyl-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 51498797
N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271902
N-[(1S)-1-[3-[2-(difluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271993
3-ethyl-1-methyl-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 162665533
1-methyl-N-[(1S)-1-[3-(2-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162668113
3-cyclopropyl-1-methyl-N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 46964364
3-cyclopropyl-1-methyl-N-[(1R)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 51498796
1-methyl-N-[(1S)-1-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272259
N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162658526
5-cyclopropyl-1-methyl-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-3-carboxamide
CID 162662908
3-cyclopropyl-1-methyl-N-[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]pyrazole-5-carboxamide
CID 162670628

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid (CID 155271985) is 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid is Cn1nc(C(F)(F)F)cc1C(=O)NC(CC(=O)O)c1nc(-c2cccc(F)c2)no1.
What is the InChIKey of 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid?
The InChIKey is JBCQPVZSIGKFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N5O4/c1-26-11(7-12(24-26)17(19,20)21)15(29)22-10(6-13(27)28)16-23-14(25-30-16)8-3-2-4-9(18)5-8/h2-5,7,10H,6H2,1H3,(H,22,29)(H,27,28).
What are the key properties of 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid?
3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid has a molecular weight of 427.31 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 155271985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).