3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid

C14H20F3N3O2 — CID 138003563

IUPAC3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid
SMILESCn1ncc(CN2CCC(CCC(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C14H20F3N3O2/c1-19-13(14(15,16)17)11(8-18-19)9-20-6-4-10(5-7-20)2-3-12(21)22/h8,10H,2-7,9H2,1H3,(H,21,22)
InChIKeyVVCUHSSGFRSZDN-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.52
Rot. Bonds5

About 3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid

3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid (PubChem CID 138003563) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid
PubChem CID138003563
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid
SMILESCn1ncc(CN2CCC(CCC(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C14H20F3N3O2/c1-19-13(14(15,16)17)11(8-18-19)9-20-6-4-10(5-7-20)2-3-12(21)22/h8,10H,2-7,9H2,1H3,(H,21,22)
InChIKeyVVCUHSSGFRSZDN-UHFFFAOYSA-N
XLogP2.52
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid (CID 138003563) is 3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid is Cn1ncc(CN2CCC(CCC(=O)O)CC2)c1C(F)(F)F.
What is the InChIKey of 3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid?
The InChIKey is VVCUHSSGFRSZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-19-13(14(15,16)17)11(8-18-19)9-20-6-4-10(5-7-20)2-3-12(21)22/h8,10H,2-7,9H2,1H3,(H,21,22).
What are the key properties of 3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid?
3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid has a molecular weight of 319.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 138003563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).