[(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H26N6O2 — CID 121314210

IUPAC[(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](c2cnn(C3CCOC3)c2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H26N6O2/c1-16-6-7-17(18-12-25-27(14-18)19-8-11-30-15-19)13-26(16)22(29)20-4-2-3-5-21(20)28-23-9-10-24-28/h2-5,9-10,12,14,16-17,19H,6-8,11,13,15H2,1H3/t16-,17-,19?/m1/s1
InChIKeyJXVFKKPYTPKRLI-QNZPCDNOSA-N
MW406.49 g/mol
LogP2.83
Rot. Bonds4

About [(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121314210) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121314210
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name[(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](c2cnn(C3CCOC3)c2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H26N6O2/c1-16-6-7-17(18-12-25-27(14-18)19-8-11-30-15-19)13-26(16)22(29)20-4-2-3-5-21(20)28-23-9-10-24-28/h2-5,9-10,12,14,16-17,19H,6-8,11,13,15H2,1H3/t16-,17-,19?/m1/s1
InChIKeyJXVFKKPYTPKRLI-QNZPCDNOSA-N
XLogP2.83
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121314210) is [(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](c2cnn(C3CCOC3)c2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is JXVFKKPYTPKRLI-QNZPCDNOSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-16-6-7-17(18-12-25-27(14-18)19-8-11-30-15-19)13-26(16)22(29)20-4-2-3-5-21(20)28-23-9-10-24-28/h2-5,9-10,12,14,16-17,19H,6-8,11,13,15H2,1H3/t16-,17-,19?/m1/s1.
What are the key properties of [(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 406.49 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-methyl-5-[1-(oxolan-3-yl)pyrazol-4-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121314210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).