(2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one

C20H26N4O — CID 5322452

IUPAC(2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one
SMILESCc1nn(C)c(C)c1/C=C1\CCC/C(=C\c2c(C)nn(C)c2C)C1=O
InChIInChI=1S/C20H26N4O/c1-12-18(14(3)23(5)21-12)10-16-8-7-9-17(20(16)25)11-19-13(2)22-24(6)15(19)4/h10-11H,7-9H2,1-6H3/b16-10+,17-11+
InChIKeyYXGRBFUIUGRTAP-OTYYAQKOSA-N
MW338.46 g/mol
LogP3.61
Rot. Bonds2

About (2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one (PubChem CID 5322452) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one
PubChem CID5322452
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name(2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one
SMILESCc1nn(C)c(C)c1/C=C1\CCC/C(=C\c2c(C)nn(C)c2C)C1=O
InChIInChI=1S/C20H26N4O/c1-12-18(14(3)23(5)21-12)10-16-8-7-9-17(20(16)25)11-19-13(2)22-24(6)15(19)4/h10-11H,7-9H2,1-6H3/b16-10+,17-11+
InChIKeyYXGRBFUIUGRTAP-OTYYAQKOSA-N
XLogP3.61
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.61
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'}

Analyze (2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one (CID 5322452) is (2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one is Cc1nn(C)c(C)c1/C=C1\CCC/C(=C\c2c(C)nn(C)c2C)C1=O.
What is the InChIKey of (2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one?
The InChIKey is YXGRBFUIUGRTAP-OTYYAQKOSA-N. The full InChI is InChI=1S/C20H26N4O/c1-12-18(14(3)23(5)21-12)10-16-8-7-9-17(20(16)25)11-19-13(2)22-24(6)15(19)4/h10-11H,7-9H2,1-6H3/b16-10+,17-11+.
What are the key properties of (2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one has a molecular weight of 338.46 g/mol, XLogP of 3.61, 2 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[(1,3,5-trimethylpyrazol-4-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 5322452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).