N-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine

C16H18FN3S — CID 105148461

IUPACN-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cc(F)ccc2s1)c1ccnn1CC
InChIInChI=1S/C16H18FN3S/c1-3-18-16(13-7-8-19-20(13)4-2)15-10-11-9-12(17)5-6-14(11)21-15/h5-10,16,18H,3-4H2,1-2H3
InChIKeyYIXBKAXMKLWPKW-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.96
Rot. Bonds5

About N-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine

N-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine (PubChem CID 105148461) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is N-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
PubChem CID105148461
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC NameN-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cc(F)ccc2s1)c1ccnn1CC
InChIInChI=1S/C16H18FN3S/c1-3-18-16(13-7-8-19-20(13)4-2)15-10-11-9-12(17)5-6-14(11)21-15/h5-10,16,18H,3-4H2,1-2H3
InChIKeyYIXBKAXMKLWPKW-UHFFFAOYSA-N
XLogP3.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-pyrazin-2-ylethanamine
CID 16190616
(2S)-1-thieno[2,3-g]indazol-1-ylpropan-2-amine
CID 44452810
(-)-(R)-2-(3-(1-(1H-pyrazol-1-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46830289
N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide
CID 155562494
5-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 16191379
2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine
CID 4792479
3-[3-(3-methyl-2-thienyl)phenyl]-1-(3-pyrrolidinylmethyl)-1H-pyrazole
CID 45202806
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-ethylpiperazine
CID 70731622
2,4-difluoro-N-{[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}aniline
CID 6623236
1-methyl-N-[(3-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 43435410
1-methyl-N-[(5-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 43435419
1-benzyl-N-[(5-methylthiophen-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 45881588

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine (CID 105148461) is N-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine is CCNC(c1cc2cc(F)ccc2s1)c1ccnn1CC.
What is the InChIKey of N-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine?
The InChIKey is YIXBKAXMKLWPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-3-18-16(13-7-8-19-20(13)4-2)15-10-11-9-12(17)5-6-14(11)21-15/h5-10,16,18H,3-4H2,1-2H3.
What are the key properties of N-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine?
N-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine has a molecular weight of 303.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 105148461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).