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

C22H18BrFN2O4 — CID 119038518

IUPAC(5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(OC)c(C2=NN(C(=O)c3ccc(Br)o3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H18BrFN2O4/c1-28-15-7-8-19(29-2)16(11-15)17-12-18(13-3-5-14(24)6-4-13)26(25-17)22(27)20-9-10-21(23)30-20/h3-11,18H,12H2,1-2H3
InChIKeyJCUBDAAEXNYLQL-UHFFFAOYSA-N
MW473.30 g/mol
LogP5.19
Rot. Bonds5

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

(5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 119038518) has the molecular formula C22H18BrFN2O4 and a molecular weight of 473.30 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID119038518
Molecular FormulaC22H18BrFN2O4
Molecular Weight473.30 g/mol
Exact Mass472.04
IUPAC Name(5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(OC)c(C2=NN(C(=O)c3ccc(Br)o3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H18BrFN2O4/c1-28-15-7-8-19(29-2)16(11-15)17-12-18(13-3-5-14(24)6-4-13)26(25-17)22(27)20-9-10-21(23)30-20/h3-11,18H,12H2,1-2H3
InChIKeyJCUBDAAEXNYLQL-UHFFFAOYSA-N
XLogP5.19
TPSA64.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.30
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromofuran-2-yl)-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 97309711
(5-bromofuran-2-yl)-[(3R)-5-(2,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone
CID 97309620
(5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 124741305
[(3R)-5-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone
CID 1244838
(5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 97063978
1-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766562
(2-chlorophenyl)-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 75457376
1-[(3S)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2,2,2-trifluoroethanone
CID 124889696
(5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 41068468
(5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 3799397
1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46029958
1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93132530

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 119038518) is (5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(OC)c(C2=NN(C(=O)c3ccc(Br)o3)C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of (5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is JCUBDAAEXNYLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN2O4/c1-28-15-7-8-19(29-2)16(11-15)17-12-18(13-3-5-14(24)6-4-13)26(25-17)22(27)20-9-10-21(23)30-20/h3-11,18H,12H2,1-2H3.
What are the key properties of (5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
(5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 473.30 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 119038518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).