(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one

C₂₃H₂₄N₂O₅ — CID 122414081

About (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one

(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one (PubChem CID 122414081) has the molecular formula C₂₃H₂₄N₂O₅ and a molecular weight of 408.45 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
• PubChem CID: 122414081
• Molecular Formula: C₂₃H₂₄N₂O₅
• Molecular Weight: 408.45 g/mol
• Exact Mass: 408.17
• IUPAC Name: (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)/C=C/c2cc(-c3cc(CO)c(CO)c(OC)c3)n[nH]2)cc1C
• InChI: InChI=1S/C23H24N2O5/c1-14-8-15(4-7-22(14)29-2)21(28)6-5-18-11-20(25-24-18)16-9-17(12-26)19(13-27)23(10-16)30-3/h4-11,26-27H,12-13H2,1-3H3,(H,24,25)/b6-5+
• InChIKey: GHSSAWUDKVDQRR-AATRIKPKSA-N
• XLogP: 3.28
• TPSA: 104.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.45
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one (CID 122414081) is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(-c3cc(CO)c(CO)c(OC)c3)n[nH]2)cc1C.

What is the InChIKey of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?

The InChIKey is GHSSAWUDKVDQRR-AATRIKPKSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14-8-15(4-7-22(14)29-2)21(28)6-5-18-11-20(25-24-18)16-9-17(12-26)19(13-27)23(10-16)30-3/h4-11,26-27H,12-13H2,1-3H3,(H,24,25)/b6-5+.

What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?

(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one has a molecular weight of 408.45 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 122414081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122414081 — identifiers, structure, computed properties (public domain)

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