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

C24H23BrN2O6 — CID 3799397

IUPAC(5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Br)o3)C(c3cccc(OC)c3OC)C2)cc1OC
InChIInChI=1S/C24H23BrN2O6/c1-29-18-9-8-14(12-21(18)31-3)16-13-17(15-6-5-7-19(30-2)23(15)32-4)27(26-16)24(28)20-10-11-22(25)33-20/h5-12,17H,13H2,1-4H3
InChIKeyARFFTOFLYOHQPG-UHFFFAOYSA-N
MW515.36 g/mol
LogP5.07
Rot. Bonds7

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

(5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 3799397) has the molecular formula C24H23BrN2O6 and a molecular weight of 515.36 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID3799397
Molecular FormulaC24H23BrN2O6
Molecular Weight515.36 g/mol
Exact Mass514.07
IUPAC Name(5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Br)o3)C(c3cccc(OC)c3OC)C2)cc1OC
InChIInChI=1S/C24H23BrN2O6/c1-29-18-9-8-14(12-21(18)31-3)16-13-17(15-6-5-7-19(30-2)23(15)32-4)27(26-16)24(28)20-10-11-22(25)33-20/h5-12,17H,13H2,1-4H3
InChIKeyARFFTOFLYOHQPG-UHFFFAOYSA-N
XLogP5.07
TPSA82.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.36
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 41068468
(5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 99798977
(5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 124741305
(5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 97063978
(5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 97309711
(2-chlorophenyl)-[(3R)-3-(2,3-dimethoxyphenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 99798932
4-[(3R)-5-(3-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97032359
(5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 119038518
[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 40979345
1-[3-(2,3-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone
CID 71946548
5-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1312946
2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3459079

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 3799397) is (5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)C(c3cccc(OC)c3OC)C2)cc1OC.
What is the InChIKey of (5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is ARFFTOFLYOHQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O6/c1-29-18-9-8-14(12-21(18)31-3)16-13-17(15-6-5-7-19(30-2)23(15)32-4)27(26-16)24(28)20-10-11-22(25)33-20/h5-12,17H,13H2,1-4H3.
What are the key properties of (5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
(5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 515.36 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 3799397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).