(2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one

C20H26N4O — CID 5412190

IUPAC(2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one
SMILESCCn1cc(/C=C2\CCC/C(=C\c3cn(CC)nc3C)C2=O)c(C)n1
InChIInChI=1S/C20H26N4O/c1-5-23-12-18(14(3)21-23)10-16-8-7-9-17(20(16)25)11-19-13-24(6-2)22-15(19)4/h10-13H,5-9H2,1-4H3/b16-10+,17-11+
InChIKeyCLLNKYQVACUVRB-OTYYAQKOSA-N
MW338.46 g/mol
LogP3.96
Rot. Bonds4

About (2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one (PubChem CID 5412190) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one
PubChem CID5412190
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name(2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one
SMILESCCn1cc(/C=C2\CCC/C(=C\c3cn(CC)nc3C)C2=O)c(C)n1
InChIInChI=1S/C20H26N4O/c1-5-23-12-18(14(3)21-23)10-16-8-7-9-17(20(16)25)11-19-13-24(6-2)22-15(19)4/h10-13H,5-9H2,1-4H3/b16-10+,17-11+
InChIKeyCLLNKYQVACUVRB-OTYYAQKOSA-N
XLogP3.96
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one (CID 5412190) is (2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one is CCn1cc(/C=C2\CCC/C(=C\c3cn(CC)nc3C)C2=O)c(C)n1.
What is the InChIKey of (2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one?
The InChIKey is CLLNKYQVACUVRB-OTYYAQKOSA-N. The full InChI is InChI=1S/C20H26N4O/c1-5-23-12-18(14(3)21-23)10-16-8-7-9-17(20(16)25)11-19-13-24(6-2)22-15(19)4/h10-13H,5-9H2,1-4H3/b16-10+,17-11+.
What are the key properties of (2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one has a molecular weight of 338.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(1-ethyl-3-methylpyrazol-4-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 5412190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).