(2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone

C21H22F3N5O2 — CID 95831683

About (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone

(2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 95831683) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 95831683
• Molecular Formula: C21H22F3N5O2
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.17
• IUPAC Name: (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
• SMILES: Cn1nccc1C(=O)N1CC[C@H](c2cc(CCOc3ccccc3C(F)(F)F)[nH]n2)C1
• InChI: InChI=1S/C21H22F3N5O2/c1-28-18(6-9-25-28)20(30)29-10-7-14(13-29)17-12-15(26-27-17)8-11-31-19-5-3-2-4-16(19)21(22,23)24/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,26,27)/t14-/m0/s1
• InChIKey: XCMWDCMOJKEWNU-AWEZNQCLSA-N
• XLogP: 3.41
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone (CID 95831683) is (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone is Cn1nccc1C(=O)N1CC[C@H](c2cc(CCOc3ccccc3C(F)(F)F)[nH]n2)C1.

What is the InChIKey of (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?

The InChIKey is XCMWDCMOJKEWNU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-28-18(6-9-25-28)20(30)29-10-7-14(13-29)17-12-15(26-27-17)8-11-31-19-5-3-2-4-16(19)21(22,23)24/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,26,27)/t14-/m0/s1.

What are the key properties of (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?

(2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 433.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylpyrazol-3-yl)-[(3S)-3-[5-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95831683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).