ethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate

C19H23N3O2 — CID 143256347

IUPACethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate
SMILESCCOC(=O)C/C(C)=C/C=C\Cn1nc(-c2ccccc2)cc1N
InChIInChI=1S/C19H23N3O2/c1-3-24-19(23)13-15(2)9-7-8-12-22-18(20)14-17(21-22)16-10-5-4-6-11-16/h4-11,14H,3,12-13,20H2,1-2H3/b8-7-,15-9+
InChIKeyCZZGCJYPZUZLDK-USTJKHOZSA-N
MW325.41 g/mol
LogP3.59
Rot. Bonds7

About ethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate

ethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate (PubChem CID 143256347) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate
PubChem CID143256347
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Nameethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate
SMILESCCOC(=O)C/C(C)=C/C=C\Cn1nc(-c2ccccc2)cc1N
InChIInChI=1S/C19H23N3O2/c1-3-24-19(23)13-15(2)9-7-8-12-22-18(20)14-17(21-22)16-10-5-4-6-11-16/h4-11,14H,3,12-13,20H2,1-2H3/b8-7-,15-9+
InChIKeyCZZGCJYPZUZLDK-USTJKHOZSA-N
XLogP3.59
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate?
The IUPAC name of ethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate (CID 143256347) is ethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate.
What is the SMILES notation for ethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate?
The canonical SMILES for ethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate is CCOC(=O)C/C(C)=C/C=C\Cn1nc(-c2ccccc2)cc1N.
What is the InChIKey of ethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate?
The InChIKey is CZZGCJYPZUZLDK-USTJKHOZSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-3-24-19(23)13-15(2)9-7-8-12-22-18(20)14-17(21-22)16-10-5-4-6-11-16/h4-11,14H,3,12-13,20H2,1-2H3/b8-7-,15-9+.
What are the key properties of ethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate?
ethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate has a molecular weight of 325.41 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,5Z)-7-(5-amino-3-phenylpyrazol-1-yl)-3-methylhepta-3,5-dienoate is sourced from PubChem (CID 143256347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).