3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide

C17H20FN3O2S — CID 97414688

IUPAC3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCO[C@]1(CNC(=O)c2cc(-c3ccc(F)cc3)nn2C)CCSC1
InChIInChI=1S/C17H20FN3O2S/c1-21-15(9-14(20-21)12-3-5-13(18)6-4-12)16(22)19-10-17(23-2)7-8-24-11-17/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,22)/t17-/m0/s1
InChIKeyMYWXMIPERFNQMC-KRWDZBQOSA-N
MW349.43 g/mol
LogP2.48
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 97414688) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide
PubChem CID97414688
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCO[C@]1(CNC(=O)c2cc(-c3ccc(F)cc3)nn2C)CCSC1
InChIInChI=1S/C17H20FN3O2S/c1-21-15(9-14(20-21)12-3-5-13(18)6-4-12)16(22)19-10-17(23-2)7-8-24-11-17/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,22)/t17-/m0/s1
InChIKeyMYWXMIPERFNQMC-KRWDZBQOSA-N
XLogP2.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]acetamide
CID 97414577
1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 90584515
3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide
CID 71788927
N-[(3-methoxythiolan-3-yl)methyl]furan-3-carboxamide
CID 71804880
3-(4-fluorophenyl)-1-methyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 121083917
N-[(2R)-2-(2-chlorophenyl)-2-methoxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 99876147
3-(4-fluorophenyl)-1-methyl-N-[2-(2-oxopyrimidin-1-yl)ethyl]pyrazole-5-carboxamide
CID 131703935
N-butan-2-yl-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 42758555
3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide
CID 90584301
3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride
CID 83381357
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 90613430

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide (CID 97414688) is 3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide is CO[C@]1(CNC(=O)c2cc(-c3ccc(F)cc3)nn2C)CCSC1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is MYWXMIPERFNQMC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-21-15(9-14(20-21)12-3-5-13(18)6-4-12)16(22)19-10-17(23-2)7-8-24-11-17/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,22)/t17-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 97414688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).