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

C20H17F6N5O3 — CID 57394720

IUPAC4-[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
SMILESO=C(O)CCCn1ncc2c1CCN(c1noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2
InChIInChI=1S/C20H17F6N5O3/c21-19(22,23)13-6-11(7-14(8-13)20(24,25)26)17-28-18(29-34-17)30-5-3-15-12(10-30)9-27-31(15)4-1-2-16(32)33/h6-9H,1-5,10H2,(H,32,33)
InChIKeyWDRCXQAHTKCPJR-UHFFFAOYSA-N
MW489.38 g/mol
LogP4.40
Rot. Bonds6

About 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

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 (PubChem CID 57394720) has the molecular formula C20H17F6N5O3 and a molecular weight of 489.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID57394720
Molecular FormulaC20H17F6N5O3
Molecular Weight489.38 g/mol
Exact Mass489.12
IUPAC Name4-[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
SMILESO=C(O)CCCn1ncc2c1CCN(c1noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2
InChIInChI=1S/C20H17F6N5O3/c21-19(22,23)13-6-11(7-14(8-13)20(24,25)26)17-28-18(29-34-17)30-5-3-15-12(10-30)9-27-31(15)4-1-2-16(32)33/h6-9H,1-5,10H2,(H,32,33)
InChIKeyWDRCXQAHTKCPJR-UHFFFAOYSA-N
XLogP4.40
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
5-[3,5-Bis(trifluoromethyl)phenyl]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1,2,4-oxadiazole
CID 57403430
3-Methyl-5-{1-methyl-5-[3-(trifluoromethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL}-1,2,4-oxadiazole
CID 53018683
1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-[3-(trifluoromethyl)phenyl]-1-ethanone
CID 53018695
3-Cyclopropyl-5-{1-methyl-5-[3-(trifluoromethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL}-1,2,4-oxadiazole
CID 53018723
(3,5-dimethylphenyl)-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 83275685
3-[5-(5-Phenyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 70707952
1-[[4-[5-[4-(2-Fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
CID 24960940
1-[[4-[5-[4-Cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
CID 24960942
1-[[4-[5-[4-(Cyclohexen-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxylic acid
CID 24960943

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCCn1ncc2c1CCN(c1noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)C2.
What is the InChIKey of 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?
The InChIKey is WDRCXQAHTKCPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N5O3/c21-19(22,23)13-6-11(7-14(8-13)20(24,25)26)17-28-18(29-34-17)30-5-3-15-12(10-30)9-27-31(15)4-1-2-16(32)33/h6-9H,1-5,10H2,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 489.38 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57394720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).