2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one

C17H15N3O3 — CID 91942213

IUPAC2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
SMILESCn1cc(C=C2CCC(=Cc3cccc([N+](=O)[O-])c3)C2=O)cn1
InChIInChI=1S/C17H15N3O3/c1-19-11-13(10-18-19)8-15-6-5-14(17(15)21)7-12-3-2-4-16(9-12)20(22)23/h2-4,7-11H,5-6H2,1H3
InChIKeyAPSRDSRKTNTMJD-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.16
Rot. Bonds3

About 2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one

2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one (PubChem CID 91942213) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
PubChem CID91942213
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
SMILESCn1cc(C=C2CCC(=Cc3cccc([N+](=O)[O-])c3)C2=O)cn1
InChIInChI=1S/C17H15N3O3/c1-19-11-13(10-18-19)8-15-6-5-14(17(15)21)7-12-3-2-4-16(9-12)20(22)23/h2-4,7-11H,5-6H2,1H3
InChIKeyAPSRDSRKTNTMJD-UHFFFAOYSA-N
XLogP3.16
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.16
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,5E)-2,5-bis[(1-methylpyrazol-4-yl)methylidene]cyclopentan-1-one
CID 6211073
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
(2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 176909761
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054595
(2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 25497272
(2E)-2-[(3-nitrophenyl)methylidene]-4,9-dihydro-3H-carbazol-1-one
CID 6517331
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424
ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134280
(5E)-5-[(1-methylpyrazol-4-yl)methylidene]-6,7-dihydro-1-benzothiophen-4-one
CID 75407019

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one (CID 91942213) is 2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one is Cn1cc(C=C2CCC(=Cc3cccc([N+](=O)[O-])c3)C2=O)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one?
The InChIKey is APSRDSRKTNTMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-19-11-13(10-18-19)8-15-6-5-14(17(15)21)7-12-3-2-4-16(9-12)20(22)23/h2-4,7-11H,5-6H2,1H3.
What are the key properties of 2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one?
2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one has a molecular weight of 309.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 91942213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).