(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one

C21H18ClN3O3 — CID 8855271

About (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one

(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 8855271) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one
• PubChem CID: 8855271
• Molecular Formula: C21H18ClN3O3
• Molecular Weight: 395.85 g/mol
• Exact Mass: 395.10
• IUPAC Name: (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one
• SMILES: Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C21H18ClN3O3/c1-14-19(10-11-21(26)16-7-5-8-18(12-16)25(27)28)15(2)24(23-14)13-17-6-3-4-9-20(17)22/h3-12H,13H2,1-2H3/b11-10+
• InChIKey: AOPQUECFGXGQTK-ZHACJKMWSA-N
• XLogP: 5.01
• TPSA: 78.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.85
LogP ≤ 5	5.01
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 (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one (CID 8855271) is (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one?

The InChIKey is AOPQUECFGXGQTK-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-14-19(10-11-21(26)16-7-5-8-18(12-16)25(27)28)15(2)24(23-14)13-17-6-3-4-9-20(17)22/h3-12H,13H2,1-2H3/b11-10+.

What are the key properties of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one?

(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 395.85 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8855271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).