(E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile

C23H17N3O — CID 126382224

IUPAC(E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2c3ccccc3cc3ccccc23)n1
InChIInChI=1S/C23H17N3O/c1-15-11-16(2)26(25-15)23(27)19(14-24)13-22-20-9-5-3-7-17(20)12-18-8-4-6-10-21(18)22/h3-13H,1-2H3/b19-13+
InChIKeyJPCIQPZPZCEWSK-CPNJWEJPSA-N
MW351.41 g/mol
LogP5.05
Rot. Bonds2

About (E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile

(E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile (PubChem CID 126382224) has the molecular formula C23H17N3O and a molecular weight of 351.41 g/mol. Its IUPAC name is (E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
PubChem CID126382224
Molecular FormulaC23H17N3O
Molecular Weight351.41 g/mol
Exact Mass351.14
IUPAC Name(E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2c3ccccc3cc3ccccc23)n1
InChIInChI=1S/C23H17N3O/c1-15-11-16(2)26(25-15)23(27)19(14-24)13-22-20-9-5-3-7-17(20)12-18-8-4-6-10-21(18)22/h3-13H,1-2H3/b19-13+
InChIKeyJPCIQPZPZCEWSK-CPNJWEJPSA-N
XLogP5.05
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile (CID 126382224) is (E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile is Cc1cc(C)n(C(=O)/C(C#N)=C/c2c3ccccc3cc3ccccc23)n1.
What is the InChIKey of (E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The InChIKey is JPCIQPZPZCEWSK-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H17N3O/c1-15-11-16(2)26(25-15)23(27)19(14-24)13-22-20-9-5-3-7-17(20)12-18-8-4-6-10-21(18)22/h3-13H,1-2H3/b19-13+.
What are the key properties of (E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
(E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile has a molecular weight of 351.41 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126382224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).