1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid

C14H21F2N3O2 — CID 166267939

IUPAC1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCC(C)(C)c1[nH]ncc1CN1CC(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C14H21F2N3O2/c1-13(2,3)11-10(5-17-18-11)7-19-6-9(12(20)21)4-14(15,16)8-19/h5,9H,4,6-8H2,1-3H3,(H,17,18)(H,20,21)
InChIKeyKRYWVKCBVLTIPY-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.25
Rot. Bonds3

About 1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid

1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid (PubChem CID 166267939) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
PubChem CID166267939
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCC(C)(C)c1[nH]ncc1CN1CC(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C14H21F2N3O2/c1-13(2,3)11-10(5-17-18-11)7-19-6-9(12(20)21)4-14(15,16)8-19/h5,9H,4,6-8H2,1-3H3,(H,17,18)(H,20,21)
InChIKeyKRYWVKCBVLTIPY-UHFFFAOYSA-N
XLogP2.25
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid (CID 166267939) is 1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid is CC(C)(C)c1[nH]ncc1CN1CC(C(=O)O)CC(F)(F)C1.
What is the InChIKey of 1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The InChIKey is KRYWVKCBVLTIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-13(2,3)11-10(5-17-18-11)7-19-6-9(12(20)21)4-14(15,16)8-19/h5,9H,4,6-8H2,1-3H3,(H,17,18)(H,20,21).
What are the key properties of 1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid?
1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 166267939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).