[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone

C20H23F3N4O — CID 3134021

IUPAC[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)N4CCCCC4)c3N2)cc1
InChIInChI=1S/C20H23F3N4O/c1-13-5-7-14(8-6-13)16-11-17(20(21,22)23)27-18(25-16)15(12-24-27)19(28)26-9-3-2-4-10-26/h5-8,12,16-17,25H,2-4,9-11H2,1H3
InChIKeyWWXVAYXDVMAHPU-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.48
Rot. Bonds2

About [5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone

[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 3134021) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is [5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
PubChem CID3134021
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)N4CCCCC4)c3N2)cc1
InChIInChI=1S/C20H23F3N4O/c1-13-5-7-14(8-6-13)16-11-17(20(21,22)23)27-18(25-16)15(12-24-27)19(28)26-9-3-2-4-10-26/h5-8,12,16-17,25H,2-4,9-11H2,1H3
InChIKeyWWXVAYXDVMAHPU-UHFFFAOYSA-N
XLogP4.48
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone (CID 3134021) is [5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone is Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)N4CCCCC4)c3N2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is WWXVAYXDVMAHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-13-5-7-14(8-6-13)16-11-17(20(21,22)23)27-18(25-16)15(12-24-27)19(28)26-9-3-2-4-10-26/h5-8,12,16-17,25H,2-4,9-11H2,1H3.
What are the key properties of [5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 392.43 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 3134021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).