3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

C18H21N3O3 — CID 76877955

About 3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 76877955) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 76877955
• Molecular Formula: C18H21N3O3
• Molecular Weight: 327.38 g/mol
• Exact Mass: 327.16
• IUPAC Name: 3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
• SMILES: CC(C)c1ccc(C=CC(=O)c2cnn(C(C)C)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C18H21N3O3/c1-12(2)16-7-5-14(9-17(16)21(23)24)6-8-18(22)15-10-19-20(11-15)13(3)4/h5-13H,1-4H3
• InChIKey: HXCXUIBJKVYSKO-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 78.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.38
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?

The IUPAC name of 3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 76877955) is 3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

What is the SMILES notation for 3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?

The canonical SMILES for 3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is CC(C)c1ccc(C=CC(=O)c2cnn(C(C)C)c2)cc1[N+](=O)[O-].

What is the InChIKey of 3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?

The InChIKey is HXCXUIBJKVYSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(2)16-7-5-14(9-17(16)21(23)24)6-8-18(22)15-10-19-20(11-15)13(3)4/h5-13H,1-4H3.

What are the key properties of 3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?

3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 327.38 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 76877955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).