[4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C21H21F3N4O3 — CID 135300355

IUPAC[4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(CO)CC4)cc3n2)cc1
InChIInChI=1S/C21H21F3N4O3/c1-31-15-4-2-14(3-5-15)16-10-18(21(22,23)24)28-19(25-16)11-17(26-28)20(30)27-8-6-13(12-29)7-9-27/h2-5,10-11,13,29H,6-9,12H2,1H3
InChIKeyGJIVPIJZUSVTDZ-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.27
Rot. Bonds4

About [4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 135300355) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is [4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID135300355
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name[4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(CO)CC4)cc3n2)cc1
InChIInChI=1S/C21H21F3N4O3/c1-31-15-4-2-14(3-5-15)16-10-18(21(22,23)24)28-19(25-16)11-17(26-28)20(30)27-8-6-13(12-29)7-9-27/h2-5,10-11,13,29H,6-9,12H2,1H3
InChIKeyGJIVPIJZUSVTDZ-UHFFFAOYSA-N
XLogP3.27
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 135300355) is [4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(CO)CC4)cc3n2)cc1.
What is the InChIKey of [4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is GJIVPIJZUSVTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-31-15-4-2-14(3-5-15)16-10-18(21(22,23)24)28-19(25-16)11-17(26-28)20(30)27-8-6-13(12-29)7-9-27/h2-5,10-11,13,29H,6-9,12H2,1H3.
What are the key properties of [4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 434.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 135300355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).