1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone

C21H16BrClN2O2 — CID 11683713

IUPAC1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1
InChIInChI=1S/C21H16BrClN2O2/c22-16-7-5-15(6-8-16)19-13-18(20-2-1-11-27-20)24-25(19)21(26)12-14-3-9-17(23)10-4-14/h1-11,19H,12-13H2
InChIKeyQGUZIOXBCLTTES-UHFFFAOYSA-N
MW443.73 g/mol
LogP5.62
Rot. Bonds4

About 1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone

1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone (PubChem CID 11683713) has the molecular formula C21H16BrClN2O2 and a molecular weight of 443.73 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone
PubChem CID11683713
Molecular FormulaC21H16BrClN2O2
Molecular Weight443.73 g/mol
Exact Mass442.01
IUPAC Name1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1
InChIInChI=1S/C21H16BrClN2O2/c22-16-7-5-15(6-8-16)19-13-18(20-2-1-11-27-20)24-25(19)21(26)12-14-3-9-17(23)10-4-14/h1-11,19H,12-13H2
InChIKeyQGUZIOXBCLTTES-UHFFFAOYSA-N
XLogP5.62
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.73
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone?
The IUPAC name of 1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone (CID 11683713) is 1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone.
What is the SMILES notation for 1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone?
The canonical SMILES for 1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone is O=C(Cc1ccc(Cl)cc1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1.
What is the InChIKey of 1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone?
The InChIKey is QGUZIOXBCLTTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O2/c22-16-7-5-15(6-8-16)19-13-18(20-2-1-11-27-20)24-25(19)21(26)12-14-3-9-17(23)10-4-14/h1-11,19H,12-13H2.
What are the key properties of 1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone?
1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone has a molecular weight of 443.73 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)ethanone is sourced from PubChem (CID 11683713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).