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

C26H22F3N3O2 — CID 15958125

IUPAC7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(C3CCCCC3)c(-c3ccc(-c4cccc(C(F)(F)F)c4)cc3)cnc12
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)20-8-4-7-19(13-20)16-9-11-17(12-10-16)21-14-30-24-22(25(33)34)15-31-32(24)23(21)18-5-2-1-3-6-18/h4,7-15,18H,1-3,5-6H2,(H,33,34)
InChIKeyLIBNNTLAVAPFMI-UHFFFAOYSA-N
MW465.48 g/mol
LogP6.83
Rot. Bonds4

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

7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 15958125) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID15958125
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(C3CCCCC3)c(-c3ccc(-c4cccc(C(F)(F)F)c4)cc3)cnc12
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)20-8-4-7-19(13-20)16-9-11-17(12-10-16)21-14-30-24-22(25(33)34)15-31-32(24)23(21)18-5-2-1-3-6-18/h4,7-15,18H,1-3,5-6H2,(H,33,34)
InChIKeyLIBNNTLAVAPFMI-UHFFFAOYSA-N
XLogP6.83
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 15958125) is 7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1cnn2c(C3CCCCC3)c(-c3ccc(-c4cccc(C(F)(F)F)c4)cc3)cnc12.
What is the InChIKey of 7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is LIBNNTLAVAPFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c27-26(28,29)20-8-4-7-19(13-20)16-9-11-17(12-10-16)21-14-30-24-22(25(33)34)15-31-32(24)23(21)18-5-2-1-3-6-18/h4,7-15,18H,1-3,5-6H2,(H,33,34).
What are the key properties of 7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 465.48 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 15958125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).