diethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate

C18H20BrN3O4 — CID 2820755

IUPACdiethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(-c2nn(C)cc2Br)c1)C(=O)OCC
InChIInChI=1S/C18H20BrN3O4/c1-4-25-17(23)14(18(24)26-5-2)10-20-13-8-6-7-12(9-13)16-15(19)11-22(3)21-16/h6-11,20H,4-5H2,1-3H3
InChIKeyQWQJMJBPTCMJBK-UHFFFAOYSA-N
MW422.28 g/mol
LogP3.27
Rot. Bonds7

About diethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate

diethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate (PubChem CID 2820755) has the molecular formula C18H20BrN3O4 and a molecular weight of 422.28 g/mol. Its IUPAC name is diethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate
PubChem CID2820755
Molecular FormulaC18H20BrN3O4
Molecular Weight422.28 g/mol
Exact Mass421.06
IUPAC Namediethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(-c2nn(C)cc2Br)c1)C(=O)OCC
InChIInChI=1S/C18H20BrN3O4/c1-4-25-17(23)14(18(24)26-5-2)10-20-13-8-6-7-12(9-13)16-15(19)11-22(3)21-16/h6-11,20H,4-5H2,1-3H3
InChIKeyQWQJMJBPTCMJBK-UHFFFAOYSA-N
XLogP3.27
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 diethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate (CID 2820755) is diethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate is CCOC(=O)C(=CNc1cccc(-c2nn(C)cc2Br)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate?
The InChIKey is QWQJMJBPTCMJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O4/c1-4-25-17(23)14(18(24)26-5-2)10-20-13-8-6-7-12(9-13)16-15(19)11-22(3)21-16/h6-11,20H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate?
diethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate has a molecular weight of 422.28 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedioate is sourced from PubChem (CID 2820755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).