1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one

C28H27N5O — CID 3470720

IUPAC1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one
SMILESCc1nn(-c2ccccc2)cc1C=C1CN(C)CC(=Cc2cn(-c3ccccc3)nc2C)C1=O
InChIInChI=1S/C28H27N5O/c1-20-22(18-32(29-20)26-10-6-4-7-11-26)14-24-16-31(3)17-25(28(24)34)15-23-19-33(30-21(23)2)27-12-8-5-9-13-27/h4-15,18-19H,16-17H2,1-3H3
InChIKeyJNJSCPZYJOASTQ-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.66
Rot. Bonds4

About 1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one

1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one (PubChem CID 3470720) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one
PubChem CID3470720
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one
SMILESCc1nn(-c2ccccc2)cc1C=C1CN(C)CC(=Cc2cn(-c3ccccc3)nc2C)C1=O
InChIInChI=1S/C28H27N5O/c1-20-22(18-32(29-20)26-10-6-4-7-11-26)14-24-16-31(3)17-25(28(24)34)15-23-19-33(30-21(23)2)27-12-8-5-9-13-27/h4-15,18-19H,16-17H2,1-3H3
InChIKeyJNJSCPZYJOASTQ-UHFFFAOYSA-N
XLogP4.66
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3Z)-1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one
CID 2309842
3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1109367
(4E)-2-(4-fluorophenyl)-4-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 2322900
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 5468197
4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one
CID 4201964
(4E)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 39885559
4-(3-methyl-1-phenylpyrazol-4-yl)sulfonylmorpholine
CID 42283183
3-(3-methoxy-1-phenylpyrazol-4-yl)prop-2-enal
CID 75541949
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195
2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 83894109
3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde
CID 84617595
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2815340

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one?
The IUPAC name of 1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one (CID 3470720) is 1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one.
What is the SMILES notation for 1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one?
The canonical SMILES for 1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one is Cc1nn(-c2ccccc2)cc1C=C1CN(C)CC(=Cc2cn(-c3ccccc3)nc2C)C1=O.
What is the InChIKey of 1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one?
The InChIKey is JNJSCPZYJOASTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-20-22(18-32(29-20)26-10-6-4-7-11-26)14-24-16-31(3)17-25(28(24)34)15-23-19-33(30-21(23)2)27-12-8-5-9-13-27/h4-15,18-19H,16-17H2,1-3H3.
What are the key properties of 1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one?
1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one has a molecular weight of 449.56 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one is sourced from PubChem (CID 3470720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).