(5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone

C19H15BrN2O2S — CID 2915215

IUPAC(5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C19H15BrN2O2S/c1-12-4-6-13(7-5-12)15-11-14(17-3-2-10-25-17)21-22(15)19(23)16-8-9-18(20)24-16/h2-10,15H,11H2,1H3
InChIKeyABOGBSWBGACBGA-UHFFFAOYSA-N
MW415.31 g/mol
LogP5.40
Rot. Bonds3

About (5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone

(5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 2915215) has the molecular formula C19H15BrN2O2S and a molecular weight of 415.31 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID2915215
Molecular FormulaC19H15BrN2O2S
Molecular Weight415.31 g/mol
Exact Mass414.00
IUPAC Name(5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C19H15BrN2O2S/c1-12-4-6-13(7-5-12)15-11-14(17-3-2-10-25-17)21-22(15)19(23)16-8-9-18(20)24-16/h2-10,15H,11H2,1H3
InChIKeyABOGBSWBGACBGA-UHFFFAOYSA-N
XLogP5.40
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.31
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone (CID 2915215) is (5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone is Cc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of (5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is ABOGBSWBGACBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O2S/c1-12-4-6-13(7-5-12)15-11-14(17-3-2-10-25-17)21-22(15)19(23)16-8-9-18(20)24-16/h2-10,15H,11H2,1H3.
What are the key properties of (5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone?
(5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 415.31 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 2915215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).