2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one

C13H18F3N3O2 — CID 75473120

IUPAC2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCOC(C)C(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H18F3N3O2/c1-9(21-2)12(20)18-6-3-10(4-7-18)19-8-5-11(17-19)13(14,15)16/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyKVLNBZQPLUTGGC-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.10
Rot. Bonds3

About 2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one

2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 75473120) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
PubChem CID75473120
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCOC(C)C(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H18F3N3O2/c1-9(21-2)12(20)18-6-3-10(4-7-18)19-8-5-11(17-19)13(14,15)16/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyKVLNBZQPLUTGGC-UHFFFAOYSA-N
XLogP2.10
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one (CID 75473120) is 2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one is COC(C)C(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is KVLNBZQPLUTGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-9(21-2)12(20)18-6-3-10(4-7-18)19-8-5-11(17-19)13(14,15)16/h5,8-10H,3-4,6-7H2,1-2H3.
What are the key properties of 2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one?
2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 305.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 75473120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).