4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C20H21ClN4O4 — CID 4546281

About 4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 4546281) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is 4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
• PubChem CID: 4546281
• Molecular Formula: C20H21ClN4O4
• Molecular Weight: 416.87 g/mol
• Exact Mass: 416.13
• IUPAC Name: 4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
• SMILES: C#CCOc1c(Cl)cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1OCC
• InChI: InChI=1S/C20H21ClN4O4/c1-5-7-29-18-13(21)8-12(9-14(18)28-6-2)17(15-10(3)22-24-19(15)26)16-11(4)23-25-20(16)27/h1,8-9,17H,6-7H2,2-4H3,(H2,22,24,26)(H2,23,25,27)
• InChIKey: ACSDSZULKUQNKT-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 115.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.87
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The IUPAC name of 4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 4546281) is 4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

What is the SMILES notation for 4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The canonical SMILES for 4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is C#CCOc1c(Cl)cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1OCC.

What is the InChIKey of 4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The InChIKey is ACSDSZULKUQNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-5-7-29-18-13(21)8-12(9-14(18)28-6-2)17(15-10(3)22-24-19(15)26)16-11(4)23-25-20(16)27/h1,8-9,17H,6-7H2,2-4H3,(H2,22,24,26)(H2,23,25,27).

What are the key properties of 4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 416.87 g/mol, XLogP of 2.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4546281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).