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

C26H21F3N4O3 — CID 24960943

IUPAC1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2ccc(-c3noc(-c4ccc(C5=CCCCC5)c(C(F)(F)F)c4)n3)cc2)n1
InChIInChI=1S/C26H21F3N4O3/c27-26(28,29)21-14-19(10-11-20(21)17-4-2-1-3-5-17)24-30-23(32-36-24)18-8-6-16(7-9-18)15-33-13-12-22(31-33)25(34)35/h4,6-14H,1-3,5,15H2,(H,34,35)
InChIKeyGFDRIVAGEHOYAW-UHFFFAOYSA-N
MW494.47 g/mol
LogP6.32
Rot. Bonds6

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

1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 24960943) has the molecular formula C26H21F3N4O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
PubChem CID24960943
Molecular FormulaC26H21F3N4O3
Molecular Weight494.47 g/mol
Exact Mass494.16
IUPAC Name1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2ccc(-c3noc(-c4ccc(C5=CCCCC5)c(C(F)(F)F)c4)n3)cc2)n1
InChIInChI=1S/C26H21F3N4O3/c27-26(28,29)21-14-19(10-11-20(21)17-4-2-1-3-5-17)24-30-23(32-36-24)18-8-6-16(7-9-18)15-33-13-12-22(31-33)25(34)35/h4,6-14H,1-3,5,15H2,(H,34,35)
InChIKeyGFDRIVAGEHOYAW-UHFFFAOYSA-N
XLogP6.32
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162644601
5-(1-Benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2742654
4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]butanoic acid
CID 57394720
4-[5-[5-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 57396479
3-[5-[5-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
CID 57398267
5-[5-[5-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoic acid
CID 57401701
4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162646700
5-[5-(3,4-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 53018547
5-[5-(2,4-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 53018558
5-[5-(2,5-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 53018576
5-[5-(3,4-Dimethylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 53018580

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid (CID 24960943) is 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(Cc2ccc(-c3noc(-c4ccc(C5=CCCCC5)c(C(F)(F)F)c4)n3)cc2)n1.
What is the InChIKey of 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is GFDRIVAGEHOYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3/c27-26(28,29)21-14-19(10-11-20(21)17-4-2-1-3-5-17)24-30-23(32-36-24)18-8-6-16(7-9-18)15-33-13-12-22(31-33)25(34)35/h4,6-14H,1-3,5,15H2,(H,34,35).
What are the key properties of 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid?
1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 494.47 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[4-(cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 24960943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).