1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole

C21H24F3N5O — CID 95831704

About 1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole

1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole (PubChem CID 95831704) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole.

Molecular Properties

• Compound Name: 1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole
• PubChem CID: 95831704
• Molecular Formula: C21H24F3N5O
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.19
• IUPAC Name: 1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole
• SMILES: Cn1nccc1CN1CC[C@@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1
• InChI: InChI=1S/C21H24F3N5O/c1-28-18(5-8-25-28)14-29-9-6-15(13-29)20-12-17(26-27-20)7-10-30-19-4-2-3-16(11-19)21(22,23)24/h2-5,8,11-12,15H,6-7,9-10,13-14H2,1H3,(H,26,27)/t15-/m1/s1
• InChIKey: VSUFZGGQZAYUMK-OAHLLOKOSA-N
• XLogP: 3.77
• TPSA: 58.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole?

The IUPAC name of 1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole (CID 95831704) is 1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole.

What is the SMILES notation for 1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole?

The canonical SMILES for 1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole is Cn1nccc1CN1CC[C@@H](c2cc(CCOc3cccc(C(F)(F)F)c3)[nH]n2)C1.

What is the InChIKey of 1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole?

The InChIKey is VSUFZGGQZAYUMK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-28-18(5-8-25-28)14-29-9-6-15(13-29)20-12-17(26-27-20)7-10-30-19-4-2-3-16(11-19)21(22,23)24/h2-5,8,11-12,15H,6-7,9-10,13-14H2,1H3,(H,26,27)/t15-/m1/s1.

What are the key properties of 1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole?

1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole has a molecular weight of 419.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[[(3R)-3-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole is sourced from PubChem (CID 95831704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).