(2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid

C18H15N3O3 — CID 89121160

IUPAC(2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=C/C=C/C=C(\C#N)C(=O)O
InChIInChI=1S/C18H15N3O3/c1-13-16(11-7-2-4-8-14(12-19)18(23)24)17(22)21(20-13)15-9-5-3-6-10-15/h2-11,20H,1H3,(H,23,24)/b4-2+,11-7+,14-8+
InChIKeyMNAYBAIQOXDKGF-DLFPHZPOSA-N
MW321.34 g/mol
LogP2.58
Rot. Bonds5

About (2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid

(2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid (PubChem CID 89121160) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is (2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid
PubChem CID89121160
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name(2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=C/C=C/C=C(\C#N)C(=O)O
InChIInChI=1S/C18H15N3O3/c1-13-16(11-7-2-4-8-14(12-19)18(23)24)17(22)21(20-13)15-9-5-3-6-10-15/h2-11,20H,1H3,(H,23,24)/b4-2+,11-7+,14-8+
InChIKeyMNAYBAIQOXDKGF-DLFPHZPOSA-N
XLogP2.58
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid (CID 89121160) is (2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C/C=C/C=C(\C#N)C(=O)O.
What is the InChIKey of (2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid?
The InChIKey is MNAYBAIQOXDKGF-DLFPHZPOSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-13-16(11-7-2-4-8-14(12-19)18(23)24)17(22)21(20-13)15-9-5-3-6-10-15/h2-11,20H,1H3,(H,23,24)/b4-2+,11-7+,14-8+.
What are the key properties of (2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid?
(2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-2-cyano-7-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 89121160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).