[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone

C21H21F3N4O2 — CID 135300387

IUPAC[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(C)C4)cc3n2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-13-4-3-9-27(12-13)20(29)17-11-19-25-16(14-5-7-15(30-2)8-6-14)10-18(21(22,23)24)28(19)26-17/h5-8,10-11,13H,3-4,9,12H2,1-2H3
InChIKeyOMKNXUKNJWEEPY-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.30
Rot. Bonds3

About [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone

[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 135300387) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID135300387
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(C)C4)cc3n2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-13-4-3-9-27(12-13)20(29)17-11-19-25-16(14-5-7-15(30-2)8-6-14)10-18(21(22,23)24)28(19)26-17/h5-8,10-11,13H,3-4,9,12H2,1-2H3
InChIKeyOMKNXUKNJWEEPY-UHFFFAOYSA-N
XLogP4.30
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.30
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-2-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone (CID 135300387) is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(C)C4)cc3n2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is OMKNXUKNJWEEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-13-4-3-9-27(12-13)20(29)17-11-19-25-16(14-5-7-15(30-2)8-6-14)10-18(21(22,23)24)28(19)26-17/h5-8,10-11,13H,3-4,9,12H2,1-2H3.
What are the key properties of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone?
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 418.42 g/mol, XLogP of 4.30, 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-2-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 135300387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).