[(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

C21H17BrN2O2S — CID 124728864

IUPAC[(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCOc1cccc(C2=NN(C(=O)c3cccs3)[C@H](c3cccc(Br)c3)C2)c1
InChIInChI=1S/C21H17BrN2O2S/c1-26-17-8-3-5-14(12-17)18-13-19(15-6-2-7-16(22)11-15)24(23-18)21(25)20-9-4-10-27-20/h2-12,19H,13H2,1H3/t19-/m0/s1
InChIKeyFLZDVLPQVWLPMK-IBGZPJMESA-N
MW441.35 g/mol
LogP5.51
Rot. Bonds4

About [(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

[(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 124728864) has the molecular formula C21H17BrN2O2S and a molecular weight of 441.35 g/mol. Its IUPAC name is [(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
PubChem CID124728864
Molecular FormulaC21H17BrN2O2S
Molecular Weight441.35 g/mol
Exact Mass440.02
IUPAC Name[(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCOc1cccc(C2=NN(C(=O)c3cccs3)[C@H](c3cccc(Br)c3)C2)c1
InChIInChI=1S/C21H17BrN2O2S/c1-26-17-8-3-5-14(12-17)18-13-19(15-6-2-7-16(22)11-15)24(23-18)21(25)20-9-4-10-27-20/h2-12,19H,13H2,1H3/t19-/m0/s1
InChIKeyFLZDVLPQVWLPMK-IBGZPJMESA-N
XLogP5.51
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 97063985
N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543092
(3-bromophenyl)-[5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 119053300
[5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 91653427
[(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 99798954
[(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 100750579
[(3S)-5-(4-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 42588911
[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 1217411
(5-bromofuran-2-yl)-[(3S)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 97063978
2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 124726487
N-[2-[(3R)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 93133585
2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone
CID 124888686

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (CID 124728864) is [(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is COc1cccc(C2=NN(C(=O)c3cccs3)[C@H](c3cccc(Br)c3)C2)c1.
What is the InChIKey of [(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is FLZDVLPQVWLPMK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17BrN2O2S/c1-26-17-8-3-5-14(12-17)18-13-19(15-6-2-7-16(22)11-15)24(23-18)21(25)20-9-4-10-27-20/h2-12,19H,13H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
[(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 441.35 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 124728864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).