1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine

C13H15ClFN3S — CID 114656071

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
SMILESCNC(CSc1cccc(F)c1)c1c(Cl)cnn1C
InChIInChI=1S/C13H15ClFN3S/c1-16-12(13-11(14)7-17-18(13)2)8-19-10-5-3-4-9(15)6-10/h3-7,12,16H,8H2,1-2H3
InChIKeyJILAPCPMGWDMEP-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.27
Rot. Bonds5

About 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine

1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine (PubChem CID 114656071) has the molecular formula C13H15ClFN3S and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
PubChem CID114656071
Molecular FormulaC13H15ClFN3S
Molecular Weight299.80 g/mol
Exact Mass299.07
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
SMILESCNC(CSc1cccc(F)c1)c1c(Cl)cnn1C
InChIInChI=1S/C13H15ClFN3S/c1-16-12(13-11(14)7-17-18(13)2)8-19-10-5-3-4-9(15)6-10/h3-7,12,16H,8H2,1-2H3
InChIKeyJILAPCPMGWDMEP-UHFFFAOYSA-N
XLogP3.27
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66071458
1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 106462563
1-(3-fluorophenyl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66072488
1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine
CID 114656359
2-(3-fluorophenyl)sulfanyl-N-methyl-1-(2-propylpyrazol-3-yl)ethanamine
CID 66070427
1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66071865
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol
CID 114644222
2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine
CID 114660124
1-(2,5-difluorophenyl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66072696
2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine
CID 114656341
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 105046655
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-2-(4-methylphenyl)sulfanylethanamine
CID 114656151

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine (CID 114656071) is 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine is CNC(CSc1cccc(F)c1)c1c(Cl)cnn1C.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine?
The InChIKey is JILAPCPMGWDMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3S/c1-16-12(13-11(14)7-17-18(13)2)8-19-10-5-3-4-9(15)6-10/h3-7,12,16H,8H2,1-2H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine?
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine has a molecular weight of 299.80 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine is sourced from PubChem (CID 114656071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).