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

C29H30N4O5 — CID 19400222

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

1-ethyl-N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]pyrazole-3-carboxamide (PubChem CID 19400222) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is 1-ethyl-N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]pyrazole-3-carboxamide
• PubChem CID: 19400222
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: 1-ethyl-N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]pyrazole-3-carboxamide
• SMILES: CCn1cc(NC(=O)/C=C/c2ccc(OC)c(COc3ccc(C)cc3)c2)c(C(=O)NCc2ccco2)n1
• InChI: InChI=1S/C29H30N4O5/c1-4-33-18-25(28(32-33)29(35)30-17-24-6-5-15-37-24)31-27(34)14-10-21-9-13-26(36-3)22(16-21)19-38-23-11-7-20(2)8-12-23/h5-16,18H,4,17,19H2,1-3H3,(H,30,35)(H,31,34)/b14-10+
• InChIKey: KBBVFSWSZCDDTM-GXDHUFHOSA-N
• XLogP: 4.97
• TPSA: 107.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.97
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 1-ethyl-N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]pyrazole-3-carboxamide?

The IUPAC name of 1-ethyl-N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]pyrazole-3-carboxamide (CID 19400222) is 1-ethyl-N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-ethyl-N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]pyrazole-3-carboxamide is CCn1cc(NC(=O)/C=C/c2ccc(OC)c(COc3ccc(C)cc3)c2)c(C(=O)NCc2ccco2)n1.

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

The InChIKey is KBBVFSWSZCDDTM-GXDHUFHOSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-4-33-18-25(28(32-33)29(35)30-17-24-6-5-15-37-24)31-27(34)14-10-21-9-13-26(36-3)22(16-21)19-38-23-11-7-20(2)8-12-23/h5-16,18H,4,17,19H2,1-3H3,(H,30,35)(H,31,34)/b14-10+.

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

1-ethyl-N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]pyrazole-3-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 19400222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).