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

C21H28N4O — CID 102594123

IUPAC4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one
SMILESCCC(C)(C)C1CC(=Cc2cnn(C)c2)C(=O)C(=Cc2cnn(C)c2)C1
InChIInChI=1S/C21H28N4O/c1-6-21(2,3)19-9-17(7-15-11-22-24(4)13-15)20(26)18(10-19)8-16-12-23-25(5)14-16/h7-8,11-14,19H,6,9-10H2,1-5H3
InChIKeyOOKHDJDBMLVJQA-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.04
Rot. Bonds4

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

4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one (PubChem CID 102594123) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one
PubChem CID102594123
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one
SMILESCCC(C)(C)C1CC(=Cc2cnn(C)c2)C(=O)C(=Cc2cnn(C)c2)C1
InChIInChI=1S/C21H28N4O/c1-6-21(2,3)19-9-17(7-15-11-22-24(4)13-15)20(26)18(10-19)8-16-12-23-25(5)14-16/h7-8,11-14,19H,6,9-10H2,1-5H3
InChIKeyOOKHDJDBMLVJQA-UHFFFAOYSA-N
XLogP4.04
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.04
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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Related Compounds

(2Z,6Z)-4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one
CID 97359737
(2E,5E)-2,5-bis[(1-methylpyrazol-4-yl)methylidene]cyclopentan-1-one
CID 6211073
4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one
CID 72685320
(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one
CID 75407019
2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 91942213
6-fluoro-2-[(1-methylpyrazol-4-yl)methylidene]-3H-inden-1-one
CID 71978839
(4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 134024255
(2Z,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-tert-butylcyclohexan-1-one
CID 6380226
(5E)-5-[(1-methylpyrazol-4-yl)methylidene]imidazolidine-2,4-dione
CID 17024892
4-[(E)-but-1-enyl]-1-methylpyrazole;ethane
CID 177039427
(3E)-3-[(1-methylpyrazol-4-yl)methylidene]-1-benzofuran-2-one
CID 95907165
(S)-2-methyl-N-[(1-methylpyrazol-4-yl)methylidene]propane-2-sulfinamide
CID 86711991

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one?
The IUPAC name of 4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one (CID 102594123) is 4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one is CCC(C)(C)C1CC(=Cc2cnn(C)c2)C(=O)C(=Cc2cnn(C)c2)C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one?
The InChIKey is OOKHDJDBMLVJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-6-21(2,3)19-9-17(7-15-11-22-24(4)13-15)20(26)18(10-19)8-16-12-23-25(5)14-16/h7-8,11-14,19H,6,9-10H2,1-5H3.
What are the key properties of 4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one?
4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one has a molecular weight of 352.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2,6-bis[(1-methylpyrazol-4-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 102594123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).