(Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one

C13H20N4O2 — CID 135471762

IUPAC(Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one
SMILESCC(=O)C(/N=N/c1c(C)n[nH]c1C)=C(/O)CC(C)C
InChIInChI=1S/C13H20N4O2/c1-7(2)6-11(19)13(10(5)18)17-16-12-8(3)14-15-9(12)4/h7,19H,6H2,1-5H3,(H,14,15)/b13-11-,17-16+
InChIKeyZIBQKYWJLMDPDS-YHQKBTMFSA-N
MW264.33 g/mol
LogP3.51
Rot. Bonds5

About (Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one

(Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one (PubChem CID 135471762) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one
PubChem CID135471762
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one
SMILESCC(=O)C(/N=N/c1c(C)n[nH]c1C)=C(/O)CC(C)C
InChIInChI=1S/C13H20N4O2/c1-7(2)6-11(19)13(10(5)18)17-16-12-8(3)14-15-9(12)4/h7,19H,6H2,1-5H3,(H,14,15)/b13-11-,17-16+
InChIKeyZIBQKYWJLMDPDS-YHQKBTMFSA-N
XLogP3.51
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one?
The IUPAC name of (Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one (CID 135471762) is (Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one.
What is the SMILES notation for (Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one?
The canonical SMILES for (Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one is CC(=O)C(/N=N/c1c(C)n[nH]c1C)=C(/O)CC(C)C.
What is the InChIKey of (Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one?
The InChIKey is ZIBQKYWJLMDPDS-YHQKBTMFSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-7(2)6-11(19)13(10(5)18)17-16-12-8(3)14-15-9(12)4/h7,19H,6H2,1-5H3,(H,14,15)/b13-11-,17-16+.
What are the key properties of (Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one?
(Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one has a molecular weight of 264.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-4-hydroxy-6-methylhept-3-en-2-one is sourced from PubChem (CID 135471762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).