[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone

C21H17BrN2O2 — CID 4295504

IUPAC[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccco2)cc1
InChIInChI=1S/C21H17BrN2O2/c1-14-4-6-16(7-5-14)21(25)24-19(20-3-2-12-26-20)13-18(23-24)15-8-10-17(22)11-9-15/h2-12,19H,13H2,1H3
InChIKeyKKVGFSRXDAFRLM-UHFFFAOYSA-N
MW409.28 g/mol
LogP5.34
Rot. Bonds3

About [5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone

[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone (PubChem CID 4295504) has the molecular formula C21H17BrN2O2 and a molecular weight of 409.28 g/mol. Its IUPAC name is [5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
PubChem CID4295504
Molecular FormulaC21H17BrN2O2
Molecular Weight409.28 g/mol
Exact Mass408.05
IUPAC Name[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccco2)cc1
InChIInChI=1S/C21H17BrN2O2/c1-14-4-6-16(7-5-14)21(25)24-19(20-3-2-12-26-20)13-18(23-24)15-8-10-17(22)11-9-15/h2-12,19H,13H2,1H3
InChIKeyKKVGFSRXDAFRLM-UHFFFAOYSA-N
XLogP5.34
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.28
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone (CID 4295504) is [5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccco2)cc1.
What is the InChIKey of [5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is KKVGFSRXDAFRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O2/c1-14-4-6-16(7-5-14)21(25)24-19(20-3-2-12-26-20)13-18(23-24)15-8-10-17(22)11-9-15/h2-12,19H,13H2,1H3.
What are the key properties of [5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone?
[5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 409.28 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 4295504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).