[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone

C15H16F3N5O — CID 138008887

IUPAC[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone
SMILESCn1nc(C(=O)N2CCC(c3ccncn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N5O/c1-22-13(15(16,17)18)8-12(21-22)14(24)23-6-3-10(4-7-23)11-2-5-19-9-20-11/h2,5,8-10H,3-4,6-7H2,1H3
InChIKeySGGMGBNAVXWILE-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.25
Rot. Bonds2

About [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone

[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone (PubChem CID 138008887) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone
PubChem CID138008887
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone
SMILESCn1nc(C(=O)N2CCC(c3ccncn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N5O/c1-22-13(15(16,17)18)8-12(21-22)14(24)23-6-3-10(4-7-23)11-2-5-19-9-20-11/h2,5,8-10H,3-4,6-7H2,1H3
InChIKeySGGMGBNAVXWILE-UHFFFAOYSA-N
XLogP2.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone (CID 138008887) is [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone is Cn1nc(C(=O)N2CCC(c3ccncn3)CC2)cc1C(F)(F)F.
What is the InChIKey of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone?
The InChIKey is SGGMGBNAVXWILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O/c1-22-13(15(16,17)18)8-12(21-22)14(24)23-6-3-10(4-7-23)11-2-5-19-9-20-11/h2,5,8-10H,3-4,6-7H2,1H3.
What are the key properties of [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone?
[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone has a molecular weight of 339.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 138008887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).