(2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone

C24H20BrClN2O2 — CID 99803339

IUPAC(2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone
SMILESCO[C@H](C(=O)N1N=C(c2cccc(Br)c2)C[C@H]1c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C24H20BrClN2O2/c1-30-23(16-7-3-2-4-8-16)24(29)28-22(18-10-6-12-20(26)14-18)15-21(27-28)17-9-5-11-19(25)13-17/h2-14,22-23H,15H2,1H3/t22-,23-/m0/s1
InChIKeyGQULVCIEJHDHEH-GOTSBHOMSA-N
MW483.79 g/mol
LogP6.17
Rot. Bonds5

About (2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone

(2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone (PubChem CID 99803339) has the molecular formula C24H20BrClN2O2 and a molecular weight of 483.79 g/mol. Its IUPAC name is (2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone
PubChem CID99803339
Molecular FormulaC24H20BrClN2O2
Molecular Weight483.79 g/mol
Exact Mass482.04
IUPAC Name(2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone
SMILESCO[C@H](C(=O)N1N=C(c2cccc(Br)c2)C[C@H]1c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C24H20BrClN2O2/c1-30-23(16-7-3-2-4-8-16)24(29)28-22(18-10-6-12-20(26)14-18)15-21(27-28)17-9-5-11-19(25)13-17/h2-14,22-23H,15H2,1H3/t22-,23-/m0/s1
InChIKeyGQULVCIEJHDHEH-GOTSBHOMSA-N
XLogP6.17
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.79
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone
CID 102564242
4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 136911636
[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-chlorophenyl)methanone
CID 97072160
(3-bromophenyl)-[5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 119053300
1-[(3S)-3,5-bis(3-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-(diethylamino)propan-1-one
CID 97099478
(2S)-1-[(3R)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone
CID 136915202
(2S)-1-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone
CID 136915201
3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 46246093
(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 97062367
3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-bromo-4-(3-chlorophenyl)-1H-quinolin-2-one
CID 136718608
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450
[(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 124728864

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone?
The IUPAC name of (2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone (CID 99803339) is (2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone.
What is the SMILES notation for (2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone?
The canonical SMILES for (2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone is CO[C@H](C(=O)N1N=C(c2cccc(Br)c2)C[C@H]1c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of (2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone?
The InChIKey is GQULVCIEJHDHEH-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H20BrClN2O2/c1-30-23(16-7-3-2-4-8-16)24(29)28-22(18-10-6-12-20(26)14-18)15-21(27-28)17-9-5-11-19(25)13-17/h2-14,22-23H,15H2,1H3/t22-,23-/m0/s1.
What are the key properties of (2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone?
(2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone has a molecular weight of 483.79 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-5-(3-bromophenyl)-3-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-methoxy-2-phenylethanone is sourced from PubChem (CID 99803339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).