2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one

C15H16N4O — CID 4774502

IUPAC2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one
SMILESCn1ccc(C=C2CCC(=Cc3ccn(C)n3)C2=O)n1
InChIInChI=1S/C15H16N4O/c1-18-7-5-13(16-18)9-11-3-4-12(15(11)20)10-14-6-8-19(2)17-14/h5-10H,3-4H2,1-2H3
InChIKeyZSHIGUKICJFMHP-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.98
Rot. Bonds2

About 2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one

2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one (PubChem CID 4774502) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one
PubChem CID4774502
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one
SMILESCn1ccc(C=C2CCC(=Cc3ccn(C)n3)C2=O)n1
InChIInChI=1S/C15H16N4O/c1-18-7-5-13(16-18)9-11-3-4-12(15(11)20)10-14-6-8-19(2)17-14/h5-10H,3-4H2,1-2H3
InChIKeyZSHIGUKICJFMHP-UHFFFAOYSA-N
XLogP1.98
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.98
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 2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one?
The IUPAC name of 2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one (CID 4774502) is 2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one.
What is the SMILES notation for 2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one?
The canonical SMILES for 2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one is Cn1ccc(C=C2CCC(=Cc3ccn(C)n3)C2=O)n1.
What is the InChIKey of 2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one?
The InChIKey is ZSHIGUKICJFMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-18-7-5-13(16-18)9-11-3-4-12(15(11)20)10-14-6-8-19(2)17-14/h5-10H,3-4H2,1-2H3.
What are the key properties of 2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one?
2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one has a molecular weight of 268.32 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(1-methylpyrazol-3-yl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 4774502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).