(1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one

C16H16N2O — CID 178067988

IUPAC(1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one
SMILESC=CCCC(=O)/C(=C/c1ccccc1)n1cccn1
InChIInChI=1S/C16H16N2O/c1-2-3-10-16(19)15(18-12-7-11-17-18)13-14-8-5-4-6-9-14/h2,4-9,11-13H,1,3,10H2/b15-13-
InChIKeyJHVYREPOYIENRO-SQFISAMPSA-N
MW252.32 g/mol
LogP3.42
Rot. Bonds6

About (1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one

(1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one (PubChem CID 178067988) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is (1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one.

Molecular Properties

Compound Name(1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one
PubChem CID178067988
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name(1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one
SMILESC=CCCC(=O)/C(=C/c1ccccc1)n1cccn1
InChIInChI=1S/C16H16N2O/c1-2-3-10-16(19)15(18-12-7-11-17-18)13-14-8-5-4-6-9-14/h2,4-9,11-13H,1,3,10H2/b15-13-
InChIKeyJHVYREPOYIENRO-SQFISAMPSA-N
XLogP3.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 170854744
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CID 3347292
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CID 123607947
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CID 141299759
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CID 174962905
(Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one
CID 168937962
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CID 14247244

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one?
The IUPAC name of (1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one (CID 178067988) is (1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one.
What is the SMILES notation for (1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one?
The canonical SMILES for (1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one is C=CCCC(=O)/C(=C/c1ccccc1)n1cccn1.
What is the InChIKey of (1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one?
The InChIKey is JHVYREPOYIENRO-SQFISAMPSA-N. The full InChI is InChI=1S/C16H16N2O/c1-2-3-10-16(19)15(18-12-7-11-17-18)13-14-8-5-4-6-9-14/h2,4-9,11-13H,1,3,10H2/b15-13-.
What are the key properties of (1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one?
(1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one has a molecular weight of 252.32 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-phenyl-2-pyrazol-1-ylhepta-1,6-dien-3-one is sourced from PubChem (CID 178067988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).