[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

C25H22F3N5O — CID 4918967

IUPAC[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1
InChIInChI=1S/C25H22F3N5O/c1-16-7-9-17(10-8-16)20-13-22(25(26,27)28)33-23(31-20)19(15-30-33)24(34)32-12-3-2-6-21(32)18-5-4-11-29-14-18/h4-5,7-11,13-15,21H,2-3,6,12H2,1H3
InChIKeyJIMMVIPBLRQVGB-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.49
Rot. Bonds3

About [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 4918967) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID4918967
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1
InChIInChI=1S/C25H22F3N5O/c1-16-7-9-17(10-8-16)20-13-22(25(26,27)28)33-23(31-20)19(15-30-33)24(34)32-12-3-2-6-21(32)18-5-4-11-29-14-18/h4-5,7-11,13-15,21H,2-3,6,12H2,1H3
InChIKeyJIMMVIPBLRQVGB-UHFFFAOYSA-N
XLogP5.49
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (CID 4918967) is [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is JIMMVIPBLRQVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O/c1-16-7-9-17(10-8-16)20-13-22(25(26,27)28)33-23(31-20)19(15-30-33)24(34)32-12-3-2-6-21(32)18-5-4-11-29-14-18/h4-5,7-11,13-15,21H,2-3,6,12H2,1H3.
What are the key properties of [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 465.48 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 4918967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).