(5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone

C22H25FN4O2 — CID 110120684

About (5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone

(5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 110120684) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 110120684
• Molecular Formula: C22H25FN4O2
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.20
• IUPAC Name: (5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
• SMILES: CC(C)(C)c1cc(C(=O)N2CCCC2c2ncc(Cc3ccc(F)cc3)o2)n[nH]1
• InChI: InChI=1S/C22H25FN4O2/c1-22(2,3)19-12-17(25-26-19)21(28)27-10-4-5-18(27)20-24-13-16(29-20)11-14-6-8-15(23)9-7-14/h6-9,12-13,18H,4-5,10-11H2,1-3H3,(H,25,26)
• InChIKey: NJRNBQLEVQXNSW-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone (CID 110120684) is (5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone is CC(C)(C)c1cc(C(=O)N2CCCC2c2ncc(Cc3ccc(F)cc3)o2)n[nH]1.

What is the InChIKey of (5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone?

The InChIKey is NJRNBQLEVQXNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-22(2,3)19-12-17(25-26-19)21(28)27-10-4-5-18(27)20-24-13-16(29-20)11-14-6-8-15(23)9-7-14/h6-9,12-13,18H,4-5,10-11H2,1-3H3,(H,25,26).

What are the key properties of (5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone?

(5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 396.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5-tert-butyl-1H-pyrazol-3-yl)-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110120684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).