(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

C22H25N5O2 — CID 94135480

About (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 94135480) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 94135480
• Molecular Formula: C22H25N5O2
• Molecular Weight: 391.48 g/mol
• Exact Mass: 391.20
• IUPAC Name: (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
• SMILES: Cc1noc(C)c1CN1CCN(C(=O)/C=C/c2cnn(-c3ccccc3)c2)CC1
• InChI: InChI=1S/C22H25N5O2/c1-17-21(18(2)29-24-17)16-25-10-12-26(13-11-25)22(28)9-8-19-14-23-27(15-19)20-6-4-3-5-7-20/h3-9,14-15H,10-13,16H2,1-2H3/b9-8+
• InChIKey: CYZJCXNHNRDPIV-CMDGGOBGSA-N
• XLogP: 2.83
• TPSA: 67.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.48
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 94135480) is (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is Cc1noc(C)c1CN1CCN(C(=O)/C=C/c2cnn(-c3ccccc3)c2)CC1.

What is the InChIKey of (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?

The InChIKey is CYZJCXNHNRDPIV-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-17-21(18(2)29-24-17)16-25-10-12-26(13-11-25)22(28)9-8-19-14-23-27(15-19)20-6-4-3-5-7-20/h3-9,14-15H,10-13,16H2,1-2H3/b9-8+.

What are the key properties of (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?

(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 391.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 94135480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).