1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone

C13H11ClN2O3 — CID 4961647

IUPAC1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
SMILESO=C(CCl)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C13H11ClN2O3/c14-8-13(17)16-10(12-4-2-6-19-12)7-9(15-16)11-3-1-5-18-11/h1-6,10H,7-8H2
InChIKeyOPRWTSGLXDLNBZ-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.79
Rot. Bonds3

About 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone

1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone (PubChem CID 4961647) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
PubChem CID4961647
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
SMILESO=C(CCl)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C13H11ClN2O3/c14-8-13(17)16-10(12-4-2-6-19-12)7-9(15-16)11-3-1-5-18-11/h1-6,10H,7-8H2
InChIKeyOPRWTSGLXDLNBZ-UHFFFAOYSA-N
XLogP2.79
TPSA58.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone?
The IUPAC name of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone (CID 4961647) is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone.
What is the SMILES notation for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone?
The canonical SMILES for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone is O=C(CCl)N1N=C(c2ccco2)CC1c1ccco1.
What is the InChIKey of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone?
The InChIKey is OPRWTSGLXDLNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c14-8-13(17)16-10(12-4-2-6-19-12)7-9(15-16)11-3-1-5-18-11/h1-6,10H,7-8H2.
What are the key properties of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone?
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone has a molecular weight of 278.69 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone is sourced from PubChem (CID 4961647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).