(3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid

C19H26N4O2 — CID 166268053

IUPAC(3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1C[C@H](C(=O)O)CN(Cc2cc(-c3ccccn3)n[nH]2)C1
InChIInChI=1S/C19H26N4O2/c1-19(2,3)14-8-13(18(24)25)10-23(11-14)12-15-9-17(22-21-15)16-6-4-5-7-20-16/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,21,22)(H,24,25)/t13-,14+/m0/s1
InChIKeyZKAXZKMXLMWMFX-UONOGXRCSA-N
MW342.44 g/mol
LogP3.04
Rot. Bonds4

About (3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid

(3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 166268053) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid
PubChem CID166268053
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1C[C@H](C(=O)O)CN(Cc2cc(-c3ccccn3)n[nH]2)C1
InChIInChI=1S/C19H26N4O2/c1-19(2,3)14-8-13(18(24)25)10-23(11-14)12-15-9-17(22-21-15)16-6-4-5-7-20-16/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,21,22)(H,24,25)/t13-,14+/m0/s1
InChIKeyZKAXZKMXLMWMFX-UONOGXRCSA-N
XLogP3.04
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid (CID 166268053) is (3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid is CC(C)(C)[C@@H]1C[C@H](C(=O)O)CN(Cc2cc(-c3ccccn3)n[nH]2)C1.
What is the InChIKey of (3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is ZKAXZKMXLMWMFX-UONOGXRCSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-19(2,3)14-8-13(18(24)25)10-23(11-14)12-15-9-17(22-21-15)16-6-4-5-7-20-16/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,21,22)(H,24,25)/t13-,14+/m0/s1.
What are the key properties of (3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid?
(3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-tert-butyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 166268053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).