(1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one

C12H14N2O — CID 167226869

IUPAC(1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one
SMILESC/C=C\C(=C/C)C(=O)/C=C/c1cn[nH]c1
InChIInChI=1S/C12H14N2O/c1-3-5-11(4-2)12(15)7-6-10-8-13-14-9-10/h3-9H,1-2H3,(H,13,14)/b5-3-,7-6+,11-4+
InChIKeyNKTHPMZQEWZFSV-LNITXKDSSA-N
MW202.26 g/mol
LogP2.51
Rot. Bonds4

About (1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one

(1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one (PubChem CID 167226869) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is (1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one.

Molecular Properties

Compound Name(1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one
PubChem CID167226869
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name(1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one
SMILESC/C=C\C(=C/C)C(=O)/C=C/c1cn[nH]c1
InChIInChI=1S/C12H14N2O/c1-3-5-11(4-2)12(15)7-6-10-8-13-14-9-10/h3-9H,1-2H3,(H,13,14)/b5-3-,7-6+,11-4+
InChIKeyNKTHPMZQEWZFSV-LNITXKDSSA-N
XLogP2.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one?
The IUPAC name of (1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one (CID 167226869) is (1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one.
What is the SMILES notation for (1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one?
The canonical SMILES for (1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one is C/C=C\C(=C/C)C(=O)/C=C/c1cn[nH]c1.
What is the InChIKey of (1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one?
The InChIKey is NKTHPMZQEWZFSV-LNITXKDSSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-5-11(4-2)12(15)7-6-10-8-13-14-9-10/h3-9H,1-2H3,(H,13,14)/b5-3-,7-6+,11-4+.
What are the key properties of (1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one?
(1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one has a molecular weight of 202.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,5Z)-4-ethylidene-1-(1H-pyrazol-4-yl)hepta-1,5-dien-3-one is sourced from PubChem (CID 167226869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).