(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

C22H29ClN4O2 — CID 9426072

About (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 9426072) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
• PubChem CID: 9426072
• Molecular Formula: C22H29ClN4O2
• Molecular Weight: 416.95 g/mol
• Exact Mass: 416.20
• IUPAC Name: (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
• SMILES: Cc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl
• InChI: InChI=1S/C22H29ClN4O2/c1-14(2)12-27-22(23)18(17(5)25-27)10-11-20(29)26(6)13-19(28)24-21-15(3)8-7-9-16(21)4/h7-11,14H,12-13H2,1-6H3,(H,24,28)/b11-10+
• InChIKey: LGAIMGLLPJSQFK-ZHACJKMWSA-N
• XLogP: 4.23
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.95
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 9426072) is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.

What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?

The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl.

What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?

The InChIKey is LGAIMGLLPJSQFK-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-14(2)12-27-22(23)18(17(5)25-27)10-11-20(29)26(6)13-19(28)24-21-15(3)8-7-9-16(21)4/h7-11,14H,12-13H2,1-6H3,(H,24,28)/b11-10+.

What are the key properties of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 416.95 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9426072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).