(5-butyl-1H-pyrazol-3-yl)-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone

C23H27ClN4O2 — CID 124973903

About (5-butyl-1H-pyrazol-3-yl)-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone

(5-butyl-1H-pyrazol-3-yl)-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone (PubChem CID 124973903) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is (5-butyl-1H-pyrazol-3-yl)-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-butyl-1H-pyrazol-3-yl)-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 124973903
• Molecular Formula: C23H27ClN4O2
• Molecular Weight: 426.95 g/mol
• Exact Mass: 426.18
• IUPAC Name: (5-butyl-1H-pyrazol-3-yl)-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
• SMILES: CCCCc1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)n[nH]1
• InChI: InChI=1S/C23H27ClN4O2/c1-2-3-6-19-13-21(27-26-19)23(29)28-11-4-5-17(15-28)22-25-14-20(30-22)12-16-7-9-18(24)10-8-16/h7-10,13-14,17H,2-6,11-12,15H2,1H3,(H,26,27)/t17-/m1/s1
• InChIKey: KNDVUUSVGPZJHI-QGZVFWFLSA-N
• XLogP: 5.00
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.95
LogP ≤ 5	5.00
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)-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of (5-butyl-1H-pyrazol-3-yl)-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone (CID 124973903) is (5-butyl-1H-pyrazol-3-yl)-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone.

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

The canonical SMILES for (5-butyl-1H-pyrazol-3-yl)-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone is CCCCc1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(Cl)cc4)o3)C2)n[nH]1.

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

The InChIKey is KNDVUUSVGPZJHI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-2-3-6-19-13-21(27-26-19)23(29)28-11-4-5-17(15-28)22-25-14-20(30-22)12-16-7-9-18(24)10-8-16/h7-10,13-14,17H,2-6,11-12,15H2,1H3,(H,26,27)/t17-/m1/s1.

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

(5-butyl-1H-pyrazol-3-yl)-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 426.95 g/mol, XLogP of 5.00, 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)-[(3R)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 124973903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).