N-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine

C15H16FN3S — CID 105104722

IUPACN-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(C)c1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C15H16FN3S/c1-3-17-15(11-8-18-19(2)9-11)14-7-10-6-12(16)4-5-13(10)20-14/h4-9,15,17H,3H2,1-2H3
InChIKeyJOPGWMKKXHTRLY-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.47
Rot. Bonds4

About N-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine

N-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 105104722) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID105104722
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC NameN-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(C)c1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C15H16FN3S/c1-3-17-15(11-8-18-19(2)9-11)14-7-10-6-12(16)4-5-13(10)20-14/h4-9,15,17H,3H2,1-2H3
InChIKeyJOPGWMKKXHTRLY-UHFFFAOYSA-N
XLogP3.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1-ethylpyrazol-4-yl)-(5-fluoro-1-benzothiophen-2-yl)methyl]hydrazine
CID 105289843
N-[(2-chlorophenyl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
CID 105099912
1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103030193
N-[(1-methylpyrazol-4-yl)-naphthalen-1-ylmethyl]ethanamine
CID 43492495
N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
CID 81114889
N-[1-benzothiophen-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851962
N-ethyl-4,4,4-trifluoro-1-(5-fluoro-1-benzothiophen-2-yl)butan-1-amine
CID 105156465
N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 107967975
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 107288998
N-[(3,5-dichlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43492483
N-[(2-fluoro-4,6-dimethylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 106881613
N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115808523

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine (CID 105104722) is N-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine is CCNC(c1cnn(C)c1)c1cc2cc(F)ccc2s1.
What is the InChIKey of N-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is JOPGWMKKXHTRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3S/c1-3-17-15(11-8-18-19(2)9-11)14-7-10-6-12(16)4-5-13(10)20-14/h4-9,15,17H,3H2,1-2H3.
What are the key properties of N-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
N-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 289.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 105104722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).