6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C21H17F6N3O2 — CID 15958131

IUPAC6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(C3CCCCC3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc12
InChIInChI=1S/C21H17F6N3O2/c22-20(23,24)13-6-12(7-14(8-13)21(25,26)27)15-9-28-18-16(19(31)32)10-29-30(18)17(15)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,31,32)
InChIKeyIEQCVSHBSYNQLF-UHFFFAOYSA-N
MW457.37 g/mol
LogP6.18
Rot. Bonds3

About 6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 15958131) has the molecular formula C21H17F6N3O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID15958131
Molecular FormulaC21H17F6N3O2
Molecular Weight457.37 g/mol
Exact Mass457.12
IUPAC Name6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(C3CCCCC3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc12
InChIInChI=1S/C21H17F6N3O2/c22-20(23,24)13-6-12(7-14(8-13)21(25,26)27)15-9-28-18-16(19(31)32)10-29-30(18)17(15)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,31,32)
InChIKeyIEQCVSHBSYNQLF-UHFFFAOYSA-N
XLogP6.18
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-cyclohexyl-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15958109
7-cyclohexyl-6-(4-iodophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15958113
7-cyclohexyl-6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15957960
7-cyclohexyl-6-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15958130
7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 143439374
7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane
CID 143439593
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15958192
7-cyclobutyl-3-methyltriazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 105490630
7-cycloheptyl-6-(4-phenylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 142838320
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine
CID 162621686
(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]methanone
CID 154857954
methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate
CID 15958094

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 15958131) is 6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1cnn2c(C3CCCCC3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cnc12.
What is the InChIKey of 6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is IEQCVSHBSYNQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O2/c22-20(23,24)13-6-12(7-14(8-13)21(25,26)27)15-9-28-18-16(19(31)32)10-29-30(18)17(15)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,31,32).
What are the key properties of 6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 457.37 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 15958131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).