(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C15H17F3N6O — CID 121180518

IUPAC(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1n[nH]c(C)c1C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C15H17F3N6O/c1-9-13(10(2)22-21-9)14(25)24-5-3-23(4-6-24)12-7-11(15(16,17)18)19-8-20-12/h7-8H,3-6H2,1-2H3,(H,21,22)
InChIKeyKWMHNIPALHFYGN-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.80
Rot. Bonds2

About (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 121180518) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID121180518
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1n[nH]c(C)c1C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C15H17F3N6O/c1-9-13(10(2)22-21-9)14(25)24-5-3-23(4-6-24)12-7-11(15(16,17)18)19-8-20-12/h7-8H,3-6H2,1-2H3,(H,21,22)
InChIKeyKWMHNIPALHFYGN-UHFFFAOYSA-N
XLogP1.80
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 121180518) is (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1n[nH]c(C)c1C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is KWMHNIPALHFYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O/c1-9-13(10(2)22-21-9)14(25)24-5-3-23(4-6-24)12-7-11(15(16,17)18)19-8-20-12/h7-8H,3-6H2,1-2H3,(H,21,22).
What are the key properties of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 354.34 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121180518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).