[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

C21H21F3N4O3 — CID 1370112

IUPAC[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2)cc1OC
InChIInChI=1S/C21H21F3N4O3/c1-30-16-7-6-13(10-17(16)31-2)14-11-18(21(22,23)24)28-19(25-14)12-15(26-28)20(29)27-8-4-3-5-9-27/h6-7,10-12H,3-5,8-9H2,1-2H3
InChIKeyAYOAFHISXLNZCI-UHFFFAOYSA-N
MW434.42 g/mol
LogP4.06
Rot. Bonds4

About [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 1370112) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
PubChem CID1370112
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2)cc1OC
InChIInChI=1S/C21H21F3N4O3/c1-30-16-7-6-13(10-17(16)31-2)14-11-18(21(22,23)24)28-19(25-14)12-15(26-28)20(29)27-8-4-3-5-9-27/h6-7,10-12H,3-5,8-9H2,1-2H3
InChIKeyAYOAFHISXLNZCI-UHFFFAOYSA-N
XLogP4.06
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (CID 1370112) is [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is AYOAFHISXLNZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-30-16-7-6-13(10-17(16)31-2)14-11-18(21(22,23)24)28-19(25-14)12-15(26-28)20(29)27-8-4-3-5-9-27/h6-7,10-12H,3-5,8-9H2,1-2H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 434.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 1370112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).