(5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one

C22H26N2O2 — CID 12004981

IUPAC(5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one
SMILESCOc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1Cn1cccn1
InChIInChI=1S/C22H26N2O2/c1-26-21-10-7-16(14-19(21)15-24-12-4-11-23-24)13-18-8-9-20(22(18)25)17-5-2-3-6-17/h4,7,10-14,17,20H,2-3,5-6,8-9,15H2,1H3/b18-13+
InChIKeyLHPRJRLAFOIXGB-QGOAFFKASA-N
MW350.46 g/mol
LogP4.49
Rot. Bonds5

About (5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one

(5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one (PubChem CID 12004981) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one
PubChem CID12004981
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one
SMILESCOc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1Cn1cccn1
InChIInChI=1S/C22H26N2O2/c1-26-21-10-7-16(14-19(21)15-24-12-4-11-23-24)13-18-8-9-20(22(18)25)17-5-2-3-6-17/h4,7,10-14,17,20H,2-3,5-6,8-9,15H2,1H3/b18-13+
InChIKeyLHPRJRLAFOIXGB-QGOAFFKASA-N
XLogP4.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one (CID 12004981) is (5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one is COc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1Cn1cccn1.
What is the InChIKey of (5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one?
The InChIKey is LHPRJRLAFOIXGB-QGOAFFKASA-N. The full InChI is InChI=1S/C22H26N2O2/c1-26-21-10-7-16(14-19(21)15-24-12-4-11-23-24)13-18-8-9-20(22(18)25)17-5-2-3-6-17/h4,7,10-14,17,20H,2-3,5-6,8-9,15H2,1H3/b18-13+.
What are the key properties of (5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one?
(5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one has a molecular weight of 350.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-cyclopentyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 12004981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).