ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate

C22H24ClN3O4 — CID 18277609

IUPACethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2c(C)nn(CC(C)C)c2Cl)C1=O
InChIInChI=1S/C22H24ClN3O4/c1-5-29-22(28)18-19(27)17(30-21(18)24-15-9-7-6-8-10-15)11-16-14(4)25-26(20(16)23)12-13(2)3/h6-11,13,24H,5,12H2,1-4H3/b17-11-
InChIKeyWONXJEWRCAXWFE-BOPFTXTBSA-N
MW429.90 g/mol
LogP4.33
Rot. Bonds7

About ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate

ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate (PubChem CID 18277609) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate
PubChem CID18277609
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Nameethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2c(C)nn(CC(C)C)c2Cl)C1=O
InChIInChI=1S/C22H24ClN3O4/c1-5-29-22(28)18-19(27)17(30-21(18)24-15-9-7-6-8-10-15)11-16-14(4)25-26(20(16)23)12-13(2)3/h6-11,13,24H,5,12H2,1-4H3/b17-11-
InChIKeyWONXJEWRCAXWFE-BOPFTXTBSA-N
XLogP4.33
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate (CID 18277609) is ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2c(C)nn(CC(C)C)c2Cl)C1=O.
What is the InChIKey of ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate?
The InChIKey is WONXJEWRCAXWFE-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-5-29-22(28)18-19(27)17(30-21(18)24-15-9-7-6-8-10-15)11-16-14(4)25-26(20(16)23)12-13(2)3/h6-11,13,24H,5,12H2,1-4H3/b17-11-.
What are the key properties of ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate?
ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate has a molecular weight of 429.90 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-anilino-5-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-4-oxofuran-3-carboxylate is sourced from PubChem (CID 18277609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).