3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid

C13H17F2N3O4 — CID 151955000

IUPAC3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid
SMILESCCOC(=O)C1CCN(C(=O)O)CC1c1cnn(C(F)F)c1
InChIInChI=1S/C13H17F2N3O4/c1-2-22-11(19)9-3-4-17(13(20)21)7-10(9)8-5-16-18(6-8)12(14)15/h5-6,9-10,12H,2-4,7H2,1H3,(H,20,21)
InChIKeyTXLFNQJPRRBGKA-UHFFFAOYSA-N
MW317.29 g/mol
LogP1.92
Rot. Bonds4

About 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid

3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid (PubChem CID 151955000) has the molecular formula C13H17F2N3O4 and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid
PubChem CID151955000
Molecular FormulaC13H17F2N3O4
Molecular Weight317.29 g/mol
Exact Mass317.12
IUPAC Name3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid
SMILESCCOC(=O)C1CCN(C(=O)O)CC1c1cnn(C(F)F)c1
InChIInChI=1S/C13H17F2N3O4/c1-2-22-11(19)9-3-4-17(13(20)21)7-10(9)8-5-16-18(6-8)12(14)15/h5-6,9-10,12H,2-4,7H2,1H3,(H,20,21)
InChIKeyTXLFNQJPRRBGKA-UHFFFAOYSA-N
XLogP1.92
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid?
The IUPAC name of 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid (CID 151955000) is 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid is CCOC(=O)C1CCN(C(=O)O)CC1c1cnn(C(F)F)c1.
What is the InChIKey of 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid?
The InChIKey is TXLFNQJPRRBGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O4/c1-2-22-11(19)9-3-4-17(13(20)21)7-10(9)8-5-16-18(6-8)12(14)15/h5-6,9-10,12H,2-4,7H2,1H3,(H,20,21).
What are the key properties of 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid?
3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 151955000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).