(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one

C27H29FN4O3 — CID 55807631

About (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 55807631) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 55807631
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: COc1cc(C(=O)N2CCN(C(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)ccc1C
• InChI: InChI=1S/C27H29FN4O3/c1-18-5-6-21(17-25(18)35-4)27(34)31-15-13-30(14-16-31)26(33)12-11-24-19(2)29-32(20(24)3)23-9-7-22(28)8-10-23/h5-12,17H,13-16H2,1-4H3/b12-11+
• InChIKey: WCZIWSZXFAPRBV-VAWYXSNFSA-N
• XLogP: 3.94
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 55807631) is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one is COc1cc(C(=O)N2CCN(C(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)ccc1C.

What is the InChIKey of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is WCZIWSZXFAPRBV-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-18-5-6-21(17-25(18)35-4)27(34)31-15-13-30(14-16-31)26(33)12-11-24-19(2)29-32(20(24)3)23-9-7-22(28)8-10-23/h5-12,17H,13-16H2,1-4H3/b12-11+.

What are the key properties of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?

(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 476.55 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55807631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).