(E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide

C27H31ClN4O3 — CID 42735803

About (E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide

(E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide (PubChem CID 42735803) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is (E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
• PubChem CID: 42735803
• Molecular Formula: C27H31ClN4O3
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.21
• IUPAC Name: (E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
• SMILES: COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C27H31ClN4O3/c1-27(2,3)23-18-24(32(30-23)22-13-9-8-12-21(22)28)29-25(33)19-31(16-17-35-4)26(34)15-14-20-10-6-5-7-11-20/h5-15,18H,16-17,19H2,1-4H3,(H,29,33)/b15-14+
• InChIKey: IXWHGNRWQUNVIX-CCEZHUSRSA-N
• XLogP: 4.95
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.02
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
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)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide (CID 42735803) is (E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide is COCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1Cl)C(=O)/C=C/c1ccccc1.

What is the InChIKey of (E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

The InChIKey is IXWHGNRWQUNVIX-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-27(2,3)23-18-24(32(30-23)22-13-9-8-12-21(22)28)29-25(33)19-31(16-17-35-4)26(34)15-14-20-10-6-5-7-11-20/h5-15,18H,16-17,19H2,1-4H3,(H,29,33)/b15-14+.

What are the key properties of (E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

(E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide has a molecular weight of 495.02 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 42735803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).