1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid

C17H19F2N3O2 — CID 122121075

IUPAC1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2ccn(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C17H19F2N3O2/c1-11-7-12(17(23)24)9-21(8-11)10-13-5-6-22(20-13)16-14(18)3-2-4-15(16)19/h2-6,11-12H,7-10H2,1H3,(H,23,24)
InChIKeyQOZIXVWLHLYLNY-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.69
Rot. Bonds4

About 1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid

1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121075) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121075
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2ccn(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C17H19F2N3O2/c1-11-7-12(17(23)24)9-21(8-11)10-13-5-6-22(20-13)16-14(18)3-2-4-15(16)19/h2-6,11-12H,7-10H2,1H3,(H,23,24)
InChIKeyQOZIXVWLHLYLNY-UHFFFAOYSA-N
XLogP2.69
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid (CID 122121075) is 1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(Cc2ccn(-c3c(F)cccc3F)n2)C1.
What is the InChIKey of 1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is QOZIXVWLHLYLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c1-11-7-12(17(23)24)9-21(8-11)10-13-5-6-22(20-13)16-14(18)3-2-4-15(16)19/h2-6,11-12H,7-10H2,1H3,(H,23,24).
What are the key properties of 1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid?
1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 335.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).