[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

C23H21ClFN3O5 — CID 4964201

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1cc(NC(=O)COC(=O)C=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)cc(OC)c1
InChIInChI=1S/C23H21ClFN3O5/c1-14-20(23(24)28(27-14)17-6-4-15(25)5-7-17)8-9-22(30)33-13-21(29)26-16-10-18(31-2)12-19(11-16)32-3/h4-12H,13H2,1-3H3,(H,26,29)
InChIKeyDGFNHDDUUWDBPE-UHFFFAOYSA-N
MW473.89 g/mol
LogP4.19
Rot. Bonds8

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 4964201) has the molecular formula C23H21ClFN3O5 and a molecular weight of 473.89 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID4964201
Molecular FormulaC23H21ClFN3O5
Molecular Weight473.89 g/mol
Exact Mass473.12
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1cc(NC(=O)COC(=O)C=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)cc(OC)c1
InChIInChI=1S/C23H21ClFN3O5/c1-14-20(23(24)28(27-14)17-6-4-15(25)5-7-17)8-9-22(30)33-13-21(29)26-16-10-18(31-2)12-19(11-16)32-3/h4-12H,13H2,1-3H3,(H,26,29)
InChIKeyDGFNHDDUUWDBPE-UHFFFAOYSA-N
XLogP4.19
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 4964201) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is COc1cc(NC(=O)COC(=O)C=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is DGFNHDDUUWDBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O5/c1-14-20(23(24)28(27-14)17-6-4-15(25)5-7-17)8-9-22(30)33-13-21(29)26-16-10-18(31-2)12-19(11-16)32-3/h4-12H,13H2,1-3H3,(H,26,29).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 473.89 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4964201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).