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

C22H18BrFN2O4 — CID 41068468

IUPAC(5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3F)C2)cc1OC
InChIInChI=1S/C22H18BrFN2O4/c1-28-18-8-7-13(11-20(18)29-2)16-12-17(14-5-3-4-6-15(14)24)26(25-16)22(27)19-9-10-21(23)30-19/h3-11,17H,12H2,1-2H3/t17-/m1/s1
InChIKeyBVZAMTXXTQOZIK-QGZVFWFLSA-N
MW473.30 g/mol
LogP5.19
Rot. Bonds5

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

(5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 41068468) has the molecular formula C22H18BrFN2O4 and a molecular weight of 473.30 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID41068468
Molecular FormulaC22H18BrFN2O4
Molecular Weight473.30 g/mol
Exact Mass472.04
IUPAC Name(5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3F)C2)cc1OC
InChIInChI=1S/C22H18BrFN2O4/c1-28-18-8-7-13(11-20(18)29-2)16-12-17(14-5-3-4-6-15(14)24)26(25-16)22(27)19-9-10-21(23)30-19/h3-11,17H,12H2,1-2H3/t17-/m1/s1
InChIKeyBVZAMTXXTQOZIK-QGZVFWFLSA-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)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 3799397
[5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 3734456
(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
(5-bromofuran-2-yl)-[5-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 119038518
[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 41068474
[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromofuran-2-yl)methanone
CID 1102479
(2-chlorophenyl)-[3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 3771089
1-[(3R)-3-(2-chloro-6-fluorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7186065
(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40954857

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 41068468) is (5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3F)C2)cc1OC.
What is the InChIKey of (5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is BVZAMTXXTQOZIK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18BrFN2O4/c1-28-18-8-7-13(11-20(18)29-2)16-12-17(14-5-3-4-6-15(14)24)26(25-16)22(27)19-9-10-21(23)30-19/h3-11,17H,12H2,1-2H3/t17-/m1/s1.
What are the key properties of (5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
(5-bromofuran-2-yl)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-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)-[(3R)-5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 41068468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).