methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate

C17H19FN2O4 — CID 25250168

IUPACmethyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate
SMILESCCO/C(CC)=C1/C(=O)N(c2ccc(F)cc2)N=C1CC(=O)OC
InChIInChI=1S/C17H19FN2O4/c1-4-14(24-5-2)16-13(10-15(21)23-3)19-20(17(16)22)12-8-6-11(18)7-9-12/h6-9H,4-5,10H2,1-3H3/b16-14+
InChIKeyUVDZLHPQWFPJIF-JQIJEIRASA-N
MW334.35 g/mol
LogP2.79
Rot. Bonds6

About methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate

methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate (PubChem CID 25250168) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate
PubChem CID25250168
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Namemethyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate
SMILESCCO/C(CC)=C1/C(=O)N(c2ccc(F)cc2)N=C1CC(=O)OC
InChIInChI=1S/C17H19FN2O4/c1-4-14(24-5-2)16-13(10-15(21)23-3)19-20(17(16)22)12-8-6-11(18)7-9-12/h6-9H,4-5,10H2,1-3H3/b16-14+
InChIKeyUVDZLHPQWFPJIF-JQIJEIRASA-N
XLogP2.79
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate (CID 25250168) is methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate is CCO/C(CC)=C1/C(=O)N(c2ccc(F)cc2)N=C1CC(=O)OC.
What is the InChIKey of methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate?
The InChIKey is UVDZLHPQWFPJIF-JQIJEIRASA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-4-14(24-5-2)16-13(10-15(21)23-3)19-20(17(16)22)12-8-6-11(18)7-9-12/h6-9H,4-5,10H2,1-3H3/b16-14+.
What are the key properties of methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate?
methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate has a molecular weight of 334.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate is sourced from PubChem (CID 25250168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).