6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C26H22F3N3O4 — CID 15958204

IUPAC6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)c(C3CCCCC3)c(=O)n2[nH]1
InChIInChI=1S/C26H22F3N3O4/c27-26(28,29)17-7-4-8-19(13-17)36-18-11-9-16(10-12-18)23-22(15-5-2-1-3-6-15)24(33)32-21(30-23)14-20(31-32)25(34)35/h4,7-15,31H,1-3,5-6H2,(H,34,35)
InChIKeyFYRIDDCNPFBZLE-UHFFFAOYSA-N
MW497.47 g/mol
LogP6.25
Rot. Bonds5

About 6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 15958204) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is 6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID15958204
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC Name6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)c(C3CCCCC3)c(=O)n2[nH]1
InChIInChI=1S/C26H22F3N3O4/c27-26(28,29)17-7-4-8-19(13-17)36-18-11-9-16(10-12-18)23-22(15-5-2-1-3-6-15)24(33)32-21(30-23)14-20(31-32)25(34)35/h4,7-15,31H,1-3,5-6H2,(H,34,35)
InChIKeyFYRIDDCNPFBZLE-UHFFFAOYSA-N
XLogP6.25
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 15958204) is 6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1cc2nc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)c(C3CCCCC3)c(=O)n2[nH]1.
What is the InChIKey of 6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is FYRIDDCNPFBZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c27-26(28,29)17-7-4-8-19(13-17)36-18-11-9-16(10-12-18)23-22(15-5-2-1-3-6-15)24(33)32-21(30-23)14-20(31-32)25(34)35/h4,7-15,31H,1-3,5-6H2,(H,34,35).
What are the key properties of 6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 497.47 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-7-oxo-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 15958204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).