(5-butyl-1H-pyrazol-3-yl)-[(2R)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone

C22H25ClN4O2 — CID 124940687

About (5-butyl-1H-pyrazol-3-yl)-[(2R)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone

(5-butyl-1H-pyrazol-3-yl)-[(2R)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 124940687) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is (5-butyl-1H-pyrazol-3-yl)-[(2R)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-butyl-1H-pyrazol-3-yl)-[(2R)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 124940687
• Molecular Formula: C22H25ClN4O2
• Molecular Weight: 412.92 g/mol
• Exact Mass: 412.17
• IUPAC Name: (5-butyl-1H-pyrazol-3-yl)-[(2R)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
• SMILES: CCCCc1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)n[nH]1
• InChI: InChI=1S/C22H25ClN4O2/c1-2-3-8-16-13-19(26-25-16)22(28)27-11-6-10-20(27)21-24-14-17(29-21)12-15-7-4-5-9-18(15)23/h4-5,7,9,13-14,20H,2-3,6,8,10-12H2,1H3,(H,25,26)/t20-/m1/s1
• InChIKey: AHXDPVSIODZWIC-HXUWFJFHSA-N
• XLogP: 4.96
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.92
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5-butyl-1H-pyrazol-3-yl)-[(2R)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone (CID 124940687) is (5-butyl-1H-pyrazol-3-yl)-[(2R)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone.

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

The canonical SMILES for (5-butyl-1H-pyrazol-3-yl)-[(2R)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone is CCCCc1cc(C(=O)N2CCC[C@@H]2c2ncc(Cc3ccccc3Cl)o2)n[nH]1.

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

The InChIKey is AHXDPVSIODZWIC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-2-3-8-16-13-19(26-25-16)22(28)27-11-6-10-20(27)21-24-14-17(29-21)12-15-7-4-5-9-18(15)23/h4-5,7,9,13-14,20H,2-3,6,8,10-12H2,1H3,(H,25,26)/t20-/m1/s1.

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

(5-butyl-1H-pyrazol-3-yl)-[(2R)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 412.92 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5-butyl-1H-pyrazol-3-yl)-[(2R)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124940687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).