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

C14H15N3OS — CID 116793579

IUPAC[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine
SMILESCn1cc(OCc2c(CN)sc3ccccc23)cn1
InChIInChI=1S/C14H15N3OS/c1-17-8-10(7-16-17)18-9-12-11-4-2-3-5-13(11)19-14(12)6-15/h2-5,7-8H,6,9,15H2,1H3
InChIKeyOQIZMKRJBXIQDW-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.67
Rot. Bonds4

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

[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 116793579) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is [3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine
PubChem CID116793579
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine
SMILESCn1cc(OCc2c(CN)sc3ccccc23)cn1
InChIInChI=1S/C14H15N3OS/c1-17-8-10(7-16-17)18-9-12-11-4-2-3-5-13(11)19-14(12)6-15/h2-5,7-8H,6,9,15H2,1H3
InChIKeyOQIZMKRJBXIQDW-UHFFFAOYSA-N
XLogP2.67
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine (CID 116793579) is [3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine is Cn1cc(OCc2c(CN)sc3ccccc23)cn1.
What is the InChIKey of [3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is OQIZMKRJBXIQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-17-8-10(7-16-17)18-9-12-11-4-2-3-5-13(11)19-14(12)6-15/h2-5,7-8H,6,9,15H2,1H3.
What are the key properties of [3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine?
[3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 273.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-methylpyrazol-4-yl)oxymethyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 116793579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).