N-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine

C12H17N3OS — CID 107559278

IUPACN-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1ccc(COc2cnn(C)c2)s1
InChIInChI=1S/C12H17N3OS/c1-3-13-7-11-4-5-12(17-11)9-16-10-6-14-15(2)8-10/h4-6,8,13H,3,7,9H2,1-2H3
InChIKeyBBVIXJWXTKXBCK-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.17
Rot. Bonds6

About N-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine

N-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine (PubChem CID 107559278) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is N-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine
PubChem CID107559278
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC NameN-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1ccc(COc2cnn(C)c2)s1
InChIInChI=1S/C12H17N3OS/c1-3-13-7-11-4-5-12(17-11)9-16-10-6-14-15(2)8-10/h4-6,8,13H,3,7,9H2,1-2H3
InChIKeyBBVIXJWXTKXBCK-UHFFFAOYSA-N
XLogP2.17
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine (CID 107559278) is N-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine is CCNCc1ccc(COc2cnn(C)c2)s1.
What is the InChIKey of N-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine?
The InChIKey is BBVIXJWXTKXBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-3-13-7-11-4-5-12(17-11)9-16-10-6-14-15(2)8-10/h4-6,8,13H,3,7,9H2,1-2H3.
What are the key properties of N-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine?
N-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine has a molecular weight of 251.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(1-methylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 107559278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).