[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone

C20H18ClN3O2 — CID 56546941

IUPAC[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone
SMILESC=C1CCN(C(=O)c2cc(-c3ccco3)n(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C20H18ClN3O2/c1-14-8-10-23(11-9-14)20(25)17-13-18(19-3-2-12-26-19)24(22-17)16-6-4-15(21)5-7-16/h2-7,12-13H,1,8-11H2
InChIKeyPFRMDUHTJQYRHG-UHFFFAOYSA-N
MW367.84 g/mol
LogP4.58
Rot. Bonds3

About [1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone

[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone (PubChem CID 56546941) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone
PubChem CID56546941
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone
SMILESC=C1CCN(C(=O)c2cc(-c3ccco3)n(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C20H18ClN3O2/c1-14-8-10-23(11-9-14)20(25)17-13-18(19-3-2-12-26-19)24(22-17)16-6-4-15(21)5-7-16/h2-7,12-13H,1,8-11H2
InChIKeyPFRMDUHTJQYRHG-UHFFFAOYSA-N
XLogP4.58
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone?
The IUPAC name of [1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone (CID 56546941) is [1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone is C=C1CCN(C(=O)c2cc(-c3ccco3)n(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone?
The InChIKey is PFRMDUHTJQYRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-14-8-10-23(11-9-14)20(25)17-13-18(19-3-2-12-26-19)24(22-17)16-6-4-15(21)5-7-16/h2-7,12-13H,1,8-11H2.
What are the key properties of [1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone?
[1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone has a molecular weight of 367.84 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]-(4-methylidenepiperidin-1-yl)methanone is sourced from PubChem (CID 56546941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).