[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone

C22H34N6O2 — CID 155494128

About [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone

[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone (PubChem CID 155494128) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone.

Molecular Properties

• Compound Name: [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
• PubChem CID: 155494128
• Molecular Formula: C22H34N6O2
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.27
• IUPAC Name: [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
• SMILES: CC(C)Cc1cc(C(=O)N2CCO[C@@H](CN3CCCCC3)[C@@H]2c2cnn(C)c2)n[nH]1
• InChI: InChI=1S/C22H34N6O2/c1-16(2)11-18-12-19(25-24-18)22(29)28-9-10-30-20(15-27-7-5-4-6-8-27)21(28)17-13-23-26(3)14-17/h12-14,16,20-21H,4-11,15H2,1-3H3,(H,24,25)/t20-,21-/m0/s1
• InChIKey: XHOLDYSGIJHBCS-SFTDATJTSA-N
• XLogP: 2.41
• TPSA: 79.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone?

The IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone (CID 155494128) is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone.

What is the SMILES notation for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone?

The canonical SMILES for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone is CC(C)Cc1cc(C(=O)N2CCO[C@@H](CN3CCCCC3)[C@@H]2c2cnn(C)c2)n[nH]1.

What is the InChIKey of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone?

The InChIKey is XHOLDYSGIJHBCS-SFTDATJTSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-16(2)11-18-12-19(25-24-18)22(29)28-9-10-30-20(15-27-7-5-4-6-8-27)21(28)17-13-23-26(3)14-17/h12-14,16,20-21H,4-11,15H2,1-3H3,(H,24,25)/t20-,21-/m0/s1.

What are the key properties of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone?

[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone has a molecular weight of 414.55 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 155494128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).