1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one

C18H19BrN2OS — CID 96533964

IUPAC1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C18H19BrN2OS/c1-18(2,3)17(22)21-15(12-6-4-7-13(19)10-12)11-14(20-21)16-8-5-9-23-16/h4-10,15H,11H2,1-3H3/t15-/m1/s1
InChIKeyMRVKORVQJDILSR-OAHLLOKOSA-N
MW391.33 g/mol
LogP5.23
Rot. Bonds2

About 1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one

1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 96533964) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is 1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
PubChem CID96533964
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C18H19BrN2OS/c1-18(2,3)17(22)21-15(12-6-4-7-13(19)10-12)11-14(20-21)16-8-5-9-23-16/h4-10,15H,11H2,1-3H3/t15-/m1/s1
InChIKeyMRVKORVQJDILSR-OAHLLOKOSA-N
XLogP5.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.33
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 30797901
1-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2959830
[(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 124728864
5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 41068111
3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 50998327
1-[(3R)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092958
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1293286
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 16660422
3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 46246093
2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42795720

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one (CID 96533964) is 1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc(Br)c1.
What is the InChIKey of 1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MRVKORVQJDILSR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19BrN2OS/c1-18(2,3)17(22)21-15(12-6-4-7-13(19)10-12)11-14(20-21)16-8-5-9-23-16/h4-10,15H,11H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one?
1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 391.33 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 96533964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).