(5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone

C21H22F3N5O2 — CID 95831554

About (5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone

(5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 95831554) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is (5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 95831554
• Molecular Formula: C21H22F3N5O2
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.17
• IUPAC Name: (5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
• SMILES: Cc1[nH]ncc1C(=O)N1CC[C@@H](c2cc(CCOc3ccc(C(F)(F)F)cc3)[nH]n2)C1
• InChI: InChI=1S/C21H22F3N5O2/c1-13-18(11-25-26-13)20(30)29-8-6-14(12-29)19-10-16(27-28-19)7-9-31-17-4-2-15(3-5-17)21(22,23)24/h2-5,10-11,14H,6-9,12H2,1H3,(H,25,26)(H,27,28)/t14-/m1/s1
• InChIKey: NBHZXWKDUSXREW-CQSZACIVSA-N
• XLogP: 3.71
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of (5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone (CID 95831554) is (5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone is Cc1[nH]ncc1C(=O)N1CC[C@@H](c2cc(CCOc3ccc(C(F)(F)F)cc3)[nH]n2)C1.

What is the InChIKey of (5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?

The InChIKey is NBHZXWKDUSXREW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-13-18(11-25-26-13)20(30)29-8-6-14(12-29)19-10-16(27-28-19)7-9-31-17-4-2-15(3-5-17)21(22,23)24/h2-5,10-11,14H,6-9,12H2,1H3,(H,25,26)(H,27,28)/t14-/m1/s1.

What are the key properties of (5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?

(5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 433.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95831554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).