(E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile

C18H13FN4O — CID 142313347

IUPAC(E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile
SMILESCn1nc(F)c2cc(C(=O)/C(C#N)=C/Nc3ccccc3)ccc21
InChIInChI=1S/C18H13FN4O/c1-23-16-8-7-12(9-15(16)18(19)22-23)17(24)13(10-20)11-21-14-5-3-2-4-6-14/h2-9,11,21H,1H3/b13-11+
InChIKeyXWAJGFIQOHQATM-ACCUITESSA-N
MW320.33 g/mol
LogP3.41
Rot. Bonds4

About (E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile

(E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile (PubChem CID 142313347) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is (E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile
PubChem CID142313347
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name(E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile
SMILESCn1nc(F)c2cc(C(=O)/C(C#N)=C/Nc3ccccc3)ccc21
InChIInChI=1S/C18H13FN4O/c1-23-16-8-7-12(9-15(16)18(19)22-23)17(24)13(10-20)11-21-14-5-3-2-4-6-14/h2-9,11,21H,1H3/b13-11+
InChIKeyXWAJGFIQOHQATM-ACCUITESSA-N
XLogP3.41
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile (CID 142313347) is (E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile is Cn1nc(F)c2cc(C(=O)/C(C#N)=C/Nc3ccccc3)ccc21.
What is the InChIKey of (E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile?
The InChIKey is XWAJGFIQOHQATM-ACCUITESSA-N. The full InChI is InChI=1S/C18H13FN4O/c1-23-16-8-7-12(9-15(16)18(19)22-23)17(24)13(10-20)11-21-14-5-3-2-4-6-14/h2-9,11,21H,1H3/b13-11+.
What are the key properties of (E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile?
(E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile has a molecular weight of 320.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-2-(3-fluoro-1-methylindazole-5-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 142313347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).