1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid

C24H27F3N4O2 — CID 146422639

IUPAC1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCc1nc2cc(-c3ccc(C(F)(F)F)cc3)nn2c(N2CCCC(C(=O)O)C2)c1CC(C)C
InChIInChI=1S/C24H27F3N4O2/c1-14(2)11-19-15(3)28-21-12-20(16-6-8-18(9-7-16)24(25,26)27)29-31(21)22(19)30-10-4-5-17(13-30)23(32)33/h6-9,12,14,17H,4-5,10-11,13H2,1-3H3,(H,32,33)
InChIKeyZJAKHMZDXGMENK-UHFFFAOYSA-N
MW460.50 g/mol
LogP5.22
Rot. Bonds5

About 1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid

1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (PubChem CID 146422639) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
PubChem CID146422639
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCc1nc2cc(-c3ccc(C(F)(F)F)cc3)nn2c(N2CCCC(C(=O)O)C2)c1CC(C)C
InChIInChI=1S/C24H27F3N4O2/c1-14(2)11-19-15(3)28-21-12-20(16-6-8-18(9-7-16)24(25,26)27)29-31(21)22(19)30-10-4-5-17(13-30)23(32)33/h6-9,12,14,17H,4-5,10-11,13H2,1-3H3,(H,32,33)
InChIKeyZJAKHMZDXGMENK-UHFFFAOYSA-N
XLogP5.22
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (CID 146422639) is 1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is Cc1nc2cc(-c3ccc(C(F)(F)F)cc3)nn2c(N2CCCC(C(=O)O)C2)c1CC(C)C.
What is the InChIKey of 1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The InChIKey is ZJAKHMZDXGMENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-14(2)11-19-15(3)28-21-12-20(16-6-8-18(9-7-16)24(25,26)27)29-31(21)22(19)30-10-4-5-17(13-30)23(32)33/h6-9,12,14,17H,4-5,10-11,13H2,1-3H3,(H,32,33).
What are the key properties of 1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid has a molecular weight of 460.50 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-6-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146422639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).