2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one

C18H20N2OS — CID 30797901

IUPAC2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20N2OS/c1-18(2,3)17(21)20-15(13-8-5-4-6-9-13)12-14(19-20)16-10-7-11-22-16/h4-11,15H,12H2,1-3H3/t15-/m0/s1
InChIKeyNHTFAJSSKXSETN-HNNXBMFYSA-N
MW312.44 g/mol
LogP4.47
Rot. Bonds2

About 2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one

2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 30797901) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID30797901
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20N2OS/c1-18(2,3)17(21)20-15(13-8-5-4-6-9-13)12-14(19-20)16-10-7-11-22-16/h4-11,15H,12H2,1-3H3/t15-/m0/s1
InChIKeyNHTFAJSSKXSETN-HNNXBMFYSA-N
XLogP4.47
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one with MolForge

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Related Compounds

1-[(3R)-3-(3-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
CID 96533964
3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 50998327
[(3R)-3-(2-hydroxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 7393554
1-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2959830
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
N-methyl-N-[2-oxo-2-[(3R)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 93131251
2-chloro-N-methyl-N-[2-oxo-2-[(3R)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethyl]benzamide
CID 93131261
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 16660422
[2-oxo-2-[(3R)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethyl] pyrrolidine-1-carbodithioate
CID 92965992
4-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839196
4-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839198
[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1293286

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one (CID 30797901) is 2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one is CC(C)(C)C(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is NHTFAJSSKXSETN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-18(2,3)17(21)20-15(13-8-5-4-6-9-13)12-14(19-20)16-10-7-11-22-16/h4-11,15H,12H2,1-3H3/t15-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one?
2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 312.44 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 30797901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).