[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine

C14H14FN3S — CID 55073083

IUPAC[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
SMILESCc1cnn(Cc2c(CN)sc3cccc(F)c23)c1
InChIInChI=1S/C14H14FN3S/c1-9-6-17-18(7-9)8-10-13(5-16)19-12-4-2-3-11(15)14(10)12/h2-4,6-7H,5,8,16H2,1H3
InChIKeyRCZODSQTJONBIQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.05
Rot. Bonds3

About [4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine

[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 55073083) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is [4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
PubChem CID55073083
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
SMILESCc1cnn(Cc2c(CN)sc3cccc(F)c23)c1
InChIInChI=1S/C14H14FN3S/c1-9-6-17-18(7-9)8-10-13(5-16)19-12-4-2-3-11(15)14(10)12/h2-4,6-7H,5,8,16H2,1H3
InChIKeyRCZODSQTJONBIQ-UHFFFAOYSA-N
XLogP3.05
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine (CID 55073083) is [4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine is Cc1cnn(Cc2c(CN)sc3cccc(F)c23)c1.
What is the InChIKey of [4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is RCZODSQTJONBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c1-9-6-17-18(7-9)8-10-13(5-16)19-12-4-2-3-11(15)14(10)12/h2-4,6-7H,5,8,16H2,1H3.
What are the key properties of [4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 275.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 55073083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).