[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone

C23H16BrFN2O3 — CID 118736837

IUPAC[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1N=C(c2ccc(F)cc2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H16BrFN2O3/c24-17-6-1-15(2-7-17)23(28)27-20(16-5-10-21-22(11-16)30-13-29-21)12-19(26-27)14-3-8-18(25)9-4-14/h1-11,20H,12-13H2
InChIKeyUVZOTWDLGVKKGC-UHFFFAOYSA-N
MW467.29 g/mol
LogP5.31
Rot. Bonds3

About [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone

[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone (PubChem CID 118736837) has the molecular formula C23H16BrFN2O3 and a molecular weight of 467.29 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone
PubChem CID118736837
Molecular FormulaC23H16BrFN2O3
Molecular Weight467.29 g/mol
Exact Mass466.03
IUPAC Name[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1N=C(c2ccc(F)cc2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H16BrFN2O3/c24-17-6-1-15(2-7-17)23(28)27-20(16-5-10-21-22(11-16)30-13-29-21)12-19(26-27)14-3-8-18(25)9-4-14/h1-11,20H,12-13H2
InChIKeyUVZOTWDLGVKKGC-UHFFFAOYSA-N
XLogP5.31
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.29
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118736824
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52764217
N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 51067726
[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3098588
[(3R)-5-(4-fluorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 42108901
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 26975331
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 41299694
(4-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 40971632
(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40955055
(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46031045

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone (CID 118736837) is [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)N1N=C(c2ccc(F)cc2)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone?
The InChIKey is UVZOTWDLGVKKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN2O3/c24-17-6-1-15(2-7-17)23(28)27-20(16-5-10-21-22(11-16)30-13-29-21)12-19(26-27)14-3-8-18(25)9-4-14/h1-11,20H,12-13H2.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone?
[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone has a molecular weight of 467.29 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 118736837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).