[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone

C20H19F3N4O2 — CID 1111010

IUPAC[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4)c3n2)cc1
InChIInChI=1S/C20H19F3N4O2/c1-29-14-7-5-13(6-8-14)16-11-17(20(21,22)23)27-18(25-16)15(12-24-27)19(28)26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyNOJRYVUFTAMTAS-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.05
Rot. Bonds3

About [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone

[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 1111010) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
PubChem CID1111010
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4)c3n2)cc1
InChIInChI=1S/C20H19F3N4O2/c1-29-14-7-5-13(6-8-14)16-11-17(20(21,22)23)27-18(25-16)15(12-24-27)19(28)26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyNOJRYVUFTAMTAS-UHFFFAOYSA-N
XLogP4.05
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone (CID 1111010) is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4)c3n2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is NOJRYVUFTAMTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-29-14-7-5-13(6-8-14)16-11-17(20(21,22)23)27-18(25-16)15(12-24-27)19(28)26-9-3-2-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3.
What are the key properties of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone?
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 404.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 1111010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).