1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine

C14H18FN3S — CID 66071865

IUPAC1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
SMILESCCn1nccc1C(CSc1cccc(F)c1)NC
InChIInChI=1S/C14H18FN3S/c1-3-18-14(7-8-17-18)13(16-2)10-19-12-6-4-5-11(15)9-12/h4-9,13,16H,3,10H2,1-2H3
InChIKeyKBQQSWQJEJOCLL-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.09
Rot. Bonds6

About 1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine

1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine (PubChem CID 66071865) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
PubChem CID66071865
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Name1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
SMILESCCn1nccc1C(CSc1cccc(F)c1)NC
InChIInChI=1S/C14H18FN3S/c1-3-18-14(7-8-17-18)13(16-2)10-19-12-6-4-5-11(15)9-12/h4-9,13,16H,3,10H2,1-2H3
InChIKeyKBQQSWQJEJOCLL-UHFFFAOYSA-N
XLogP3.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)sulfanyl-N-methyl-1-(2-propylpyrazol-3-yl)ethanamine
CID 66070427
2-(3-chlorophenyl)sulfanyl-N-methyl-1-(2-propylpyrazol-3-yl)ethanamine
CID 66146843
1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66071458
[2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethyl]hydrazine
CID 105238409
1-(3-fluorophenyl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66072488
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 114656071
N-ethyl-1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)ethanamine
CID 63977234
(2-ethylpyrazol-3-yl)-(3-fluorophenyl)methanol
CID 63975475
1-(2,5-difluorophenyl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66072696
2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine
CID 66159604
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol
CID 114644222
1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 106462563

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine?
The IUPAC name of 1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine (CID 66071865) is 1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine.
What is the SMILES notation for 1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine?
The canonical SMILES for 1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine is CCn1nccc1C(CSc1cccc(F)c1)NC.
What is the InChIKey of 1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine?
The InChIKey is KBQQSWQJEJOCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3S/c1-3-18-14(7-8-17-18)13(16-2)10-19-12-6-4-5-11(15)9-12/h4-9,13,16H,3,10H2,1-2H3.
What are the key properties of 1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine?
1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine has a molecular weight of 279.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine is sourced from PubChem (CID 66071865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).