N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide

C28H28N4O5 — CID 19400445

About N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide

N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide (PubChem CID 19400445) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide
• PubChem CID: 19400445
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2cn(C)nc2C(=O)NCc2ccco2)cc1COc1ccccc1C
• InChI: InChI=1S/C28H28N4O5/c1-19-7-4-5-9-24(19)37-18-21-15-20(10-12-25(21)35-3)11-13-26(33)30-23-17-32(2)31-27(23)28(34)29-16-22-8-6-14-36-22/h4-15,17H,16,18H2,1-3H3,(H,29,34)(H,30,33)/b13-11+
• InChIKey: SPQQOFJXQCTYMH-ACCUITESSA-N
• XLogP: 4.49
• TPSA: 107.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide?

The IUPAC name of N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide (CID 19400445) is N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide?

The canonical SMILES for N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide is COc1ccc(/C=C/C(=O)Nc2cn(C)nc2C(=O)NCc2ccco2)cc1COc1ccccc1C.

What is the InChIKey of N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide?

The InChIKey is SPQQOFJXQCTYMH-ACCUITESSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-19-7-4-5-9-24(19)37-18-21-15-20(10-12-25(21)35-3)11-13-26(33)30-23-17-32(2)31-27(23)28(34)29-16-22-8-6-14-36-22/h4-15,17H,16,18H2,1-3H3,(H,29,34)(H,30,33)/b13-11+.

What are the key properties of N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide?

N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19400445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).