4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid

C17H20FN3O2 — CID 175978547

IUPAC4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2CC(c3cnn(CCF)c3)CCN2)cc1
InChIInChI=1S/C17H20FN3O2/c18-6-8-21-11-15(10-20-21)14-5-7-19-16(9-14)12-1-3-13(4-2-12)17(22)23/h1-4,10-11,14,16,19H,5-9H2,(H,22,23)/t14?,16-/m0/s1
InChIKeyDDUAJGCXMLTKJC-WMCAAGNKSA-N
MW317.36 g/mol
LogP2.76
Rot. Bonds5

About 4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid

4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid (PubChem CID 175978547) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid
PubChem CID175978547
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2CC(c3cnn(CCF)c3)CCN2)cc1
InChIInChI=1S/C17H20FN3O2/c18-6-8-21-11-15(10-20-21)14-5-7-19-16(9-14)12-1-3-13(4-2-12)17(22)23/h1-4,10-11,14,16,19H,5-9H2,(H,22,23)/t14?,16-/m0/s1
InChIKeyDDUAJGCXMLTKJC-WMCAAGNKSA-N
XLogP2.76
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid (CID 175978547) is 4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid is O=C(O)c1ccc([C@@H]2CC(c3cnn(CCF)c3)CCN2)cc1.
What is the InChIKey of 4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid?
The InChIKey is DDUAJGCXMLTKJC-WMCAAGNKSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-6-8-21-11-15(10-20-21)14-5-7-19-16(9-14)12-1-3-13(4-2-12)17(22)23/h1-4,10-11,14,16,19H,5-9H2,(H,22,23)/t14?,16-/m0/s1.
What are the key properties of 4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid?
4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid has a molecular weight of 317.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 175978547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).