1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine

C16H18FN3S — CID 103030968

IUPAC1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine
SMILESCNC(CCc1ccnn1C)c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H18FN3S/c1-18-14(5-4-13-7-8-19-20(13)2)16-10-11-9-12(17)3-6-15(11)21-16/h3,6-10,14,18H,4-5H2,1-2H3
InChIKeyMKDMRZUHYQDLJO-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.67
Rot. Bonds5

About 1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine

1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine (PubChem CID 103030968) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine
PubChem CID103030968
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine
SMILESCNC(CCc1ccnn1C)c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H18FN3S/c1-18-14(5-4-13-7-8-19-20(13)2)16-10-11-9-12(17)3-6-15(11)21-16/h3,6-10,14,18H,4-5H2,1-2H3
InChIKeyMKDMRZUHYQDLJO-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine (CID 103030968) is 1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine is CNC(CCc1ccnn1C)c1cc2cc(F)ccc2s1.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine?
The InChIKey is MKDMRZUHYQDLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-18-14(5-4-13-7-8-19-20(13)2)16-10-11-9-12(17)3-6-15(11)21-16/h3,6-10,14,18H,4-5H2,1-2H3.
What are the key properties of 1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine?
1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine has a molecular weight of 303.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-2-yl)-N-methyl-3-(2-methylpyrazol-3-yl)propan-1-amine is sourced from PubChem (CID 103030968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).