2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid

C16H24F3N3O2 — CID 134331593

IUPAC2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid
SMILESCC(CN1CCC(n2nc(C(F)(F)F)cc2C(C)C)CC1)C(=O)O
InChIInChI=1S/C16H24F3N3O2/c1-10(2)13-8-14(16(17,18)19)20-22(13)12-4-6-21(7-5-12)9-11(3)15(23)24/h8,10-12H,4-7,9H2,1-3H3,(H,23,24)
InChIKeyHQHAFFUJPPGYRX-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.38
Rot. Bonds5

About 2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid

2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid (PubChem CID 134331593) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid
PubChem CID134331593
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid
SMILESCC(CN1CCC(n2nc(C(F)(F)F)cc2C(C)C)CC1)C(=O)O
InChIInChI=1S/C16H24F3N3O2/c1-10(2)13-8-14(16(17,18)19)20-22(13)12-4-6-21(7-5-12)9-11(3)15(23)24/h8,10-12H,4-7,9H2,1-3H3,(H,23,24)
InChIKeyHQHAFFUJPPGYRX-UHFFFAOYSA-N
XLogP3.38
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid (CID 134331593) is 2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid is CC(CN1CCC(n2nc(C(F)(F)F)cc2C(C)C)CC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid?
The InChIKey is HQHAFFUJPPGYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-10(2)13-8-14(16(17,18)19)20-22(13)12-4-6-21(7-5-12)9-11(3)15(23)24/h8,10-12H,4-7,9H2,1-3H3,(H,23,24).
What are the key properties of 2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid?
2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid has a molecular weight of 347.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 134331593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).