7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one

C23H25N3O — CID 145438936

IUPAC7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one
SMILESC=C/C=C\C1=C(C)CCC2(CCN(c3ccc(-c4cn[nH]c4)cc3)C2=O)C1
InChIInChI=1S/C23H25N3O/c1-3-4-5-19-14-23(11-10-17(19)2)12-13-26(22(23)27)21-8-6-18(7-9-21)20-15-24-25-16-20/h3-9,15-16H,1,10-14H2,2H3,(H,24,25)/b5-4-
InChIKeyPFFAVBVEJBIQGP-PLNGDYQASA-N
MW359.47 g/mol
LogP5.04
Rot. Bonds4

About 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one

7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one (PubChem CID 145438936) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one.

Molecular Properties

Compound Name7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one
PubChem CID145438936
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one
SMILESC=C/C=C\C1=C(C)CCC2(CCN(c3ccc(-c4cn[nH]c4)cc3)C2=O)C1
InChIInChI=1S/C23H25N3O/c1-3-4-5-19-14-23(11-10-17(19)2)12-13-26(22(23)27)21-8-6-18(7-9-21)20-15-24-25-16-20/h3-9,15-16H,1,10-14H2,2H3,(H,24,25)/b5-4-
InChIKeyPFFAVBVEJBIQGP-PLNGDYQASA-N
XLogP5.04
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one?
The IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one (CID 145438936) is 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one.
What is the SMILES notation for 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one?
The canonical SMILES for 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one is C=C/C=C\C1=C(C)CCC2(CCN(c3ccc(-c4cn[nH]c4)cc3)C2=O)C1.
What is the InChIKey of 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one?
The InChIKey is PFFAVBVEJBIQGP-PLNGDYQASA-N. The full InChI is InChI=1S/C23H25N3O/c1-3-4-5-19-14-23(11-10-17(19)2)12-13-26(22(23)27)21-8-6-18(7-9-21)20-15-24-25-16-20/h3-9,15-16H,1,10-14H2,2H3,(H,24,25)/b5-4-.
What are the key properties of 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one?
7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one has a molecular weight of 359.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z)-buta-1,3-dienyl]-8-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]-2-azaspiro[4.5]dec-7-en-1-one is sourced from PubChem (CID 145438936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).