1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C23H25ClN6O4 — CID 6286634

About 1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 6286634) has the molecular formula C23H25ClN6O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is 1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• PubChem CID: 6286634
• Molecular Formula: C23H25ClN6O4
• Molecular Weight: 484.94 g/mol
• Exact Mass: 484.16
• IUPAC Name: 1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• SMILES: COc1ccc(-c2noc(CCC(=O)N3CCCN3C(=O)/C=C/c3c(C)nn(C)c3Cl)n2)cc1
• InChI: InChI=1S/C23H25ClN6O4/c1-15-18(22(24)28(2)26-15)9-11-20(31)29-13-4-14-30(29)21(32)12-10-19-25-23(27-34-19)16-5-7-17(33-3)8-6-16/h5-9,11H,4,10,12-14H2,1-3H3/b11-9+
• InChIKey: FLMKZNSAJUNMDZ-PKNBQFBNSA-N
• XLogP: 3.06
• TPSA: 106.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.94
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 6286634) is 1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is COc1ccc(-c2noc(CCC(=O)N3CCCN3C(=O)/C=C/c3c(C)nn(C)c3Cl)n2)cc1.

What is the InChIKey of 1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The InChIKey is FLMKZNSAJUNMDZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H25ClN6O4/c1-15-18(22(24)28(2)26-15)9-11-20(31)29-13-4-14-30(29)21(32)12-10-19-25-23(27-34-19)16-5-7-17(33-3)8-6-16/h5-9,11H,4,10,12-14H2,1-3H3/b11-9+.

What are the key properties of 1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 484.94 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 6286634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).