3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C18H23F3N6O — CID 91631622

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)n1
InChIInChI=1S/C18H23F3N6O/c1-12-10-13(2)27(24-12)5-4-17(28)26-8-6-25(7-9-26)16-11-15(18(19,20)21)22-14(3)23-16/h10-11H,4-9H2,1-3H3
InChIKeyFXRKRXYDDBVJTP-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.36
Rot. Bonds4

About 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 91631622) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID91631622
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)n1
InChIInChI=1S/C18H23F3N6O/c1-12-10-13(2)27(24-12)5-4-17(28)26-8-6-25(7-9-26)16-11-15(18(19,20)21)22-14(3)23-16/h10-11H,4-9H2,1-3H3
InChIKeyFXRKRXYDDBVJTP-UHFFFAOYSA-N
XLogP2.36
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 91631622) is 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is Cc1cc(C)n(CCC(=O)N2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is FXRKRXYDDBVJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O/c1-12-10-13(2)27(24-12)5-4-17(28)26-8-6-25(7-9-26)16-11-15(18(19,20)21)22-14(3)23-16/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 396.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91631622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).