2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide

C18H22FN3OS — CID 96539271

IUPAC2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide
SMILESCc1nn(-c2ccccc2F)c(C)c1CC(=O)NC[C@@H]1CCCS1
InChIInChI=1S/C18H22FN3OS/c1-12-15(10-18(23)20-11-14-6-5-9-24-14)13(2)22(21-12)17-8-4-3-7-16(17)19/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,23)/t14-/m0/s1
InChIKeyLQSYUVSWUNYYSM-AWEZNQCLSA-N
MW347.46 g/mol
LogP3.18
Rot. Bonds5

About 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide

2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide (PubChem CID 96539271) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide
PubChem CID96539271
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide
SMILESCc1nn(-c2ccccc2F)c(C)c1CC(=O)NC[C@@H]1CCCS1
InChIInChI=1S/C18H22FN3OS/c1-12-15(10-18(23)20-11-14-6-5-9-24-14)13(2)22(21-12)17-8-4-3-7-16(17)19/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,23)/t14-/m0/s1
InChIKeyLQSYUVSWUNYYSM-AWEZNQCLSA-N
XLogP3.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]acetamide
CID 129419034
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[[(2S)-thiolan-2-yl]methyl]pyrazole-4-carboxamide
CID 96539273
methyl 3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 61381036
2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4-oxo-1H-pyridin-3-yl)acetamide
CID 51120059
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119514667
2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 52535876
2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylbut-3-ynyl]acetamide
CID 97065618
N-(2-fluorophenyl)-2-(thiolan-2-ylmethylamino)acetamide
CID 80585441
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(piperidin-3-ylmethyl)acetamide
CID 119462604
N-(2,6-difluorophenyl)-2-(thiolan-2-ylmethylamino)acetamide
CID 80585451
2-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]acetamide
CID 51955488
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120948428

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide (CID 96539271) is 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide is Cc1nn(-c2ccccc2F)c(C)c1CC(=O)NC[C@@H]1CCCS1.
What is the InChIKey of 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide?
The InChIKey is LQSYUVSWUNYYSM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-12-15(10-18(23)20-11-14-6-5-9-24-14)13(2)22(21-12)17-8-4-3-7-16(17)19/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,23)/t14-/m0/s1.
What are the key properties of 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide?
2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide has a molecular weight of 347.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[[(2S)-thiolan-2-yl]methyl]acetamide is sourced from PubChem (CID 96539271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).