1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid

C14H9F3N4O3 — CID 137371847

IUPAC1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C14H9F3N4O3/c15-14(16,17)13-19-11(20-24-13)9-3-1-8(2-4-9)6-21-7-10(5-18-21)12(22)23/h1-5,7H,6H2,(H,22,23)
InChIKeyXMOVXUGCVHUULC-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.70
Rot. Bonds4

About 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid

1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 137371847) has the molecular formula C14H9F3N4O3 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID137371847
Molecular FormulaC14H9F3N4O3
Molecular Weight338.25 g/mol
Exact Mass338.06
IUPAC Name1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C14H9F3N4O3/c15-14(16,17)13-19-11(20-24-13)9-3-1-8(2-4-9)6-21-7-10(5-18-21)12(22)23/h1-5,7H,6H2,(H,22,23)
InChIKeyXMOVXUGCVHUULC-UHFFFAOYSA-N
XLogP2.70
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532637
4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile
CID 157434287
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N,N-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxamide
CID 137412737
(E)-N-methoxy-2-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]ethanimine
CID 155179224
ethyl 1-[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylate
CID 164540086
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2,4-triazol-3-amine
CID 162746240
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one
CID 159877141
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
propyl 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carboxylate
CID 137407862
tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate
CID 158991661

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid (CID 137371847) is 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is XMOVXUGCVHUULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O3/c15-14(16,17)13-19-11(20-24-13)9-3-1-8(2-4-9)6-21-7-10(5-18-21)12(22)23/h1-5,7H,6H2,(H,22,23).
What are the key properties of 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid?
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 338.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137371847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).