5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid

C12H15N3O2S — CID 138003896

IUPAC5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCN(CCn1cccn1)Cc1ccc(C(=O)O)s1
InChIInChI=1S/C12H15N3O2S/c1-14(7-8-15-6-2-5-13-15)9-10-3-4-11(18-10)12(16)17/h2-6H,7-9H2,1H3,(H,16,17)
InChIKeyCBDBYXYYSMEBGZ-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.77
Rot. Bonds6

About 5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid

5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 138003896) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID138003896
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCN(CCn1cccn1)Cc1ccc(C(=O)O)s1
InChIInChI=1S/C12H15N3O2S/c1-14(7-8-15-6-2-5-13-15)9-10-3-4-11(18-10)12(16)17/h2-6H,7-9H2,1H3,(H,16,17)
InChIKeyCBDBYXYYSMEBGZ-UHFFFAOYSA-N
XLogP1.77
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid (CID 138003896) is 5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid is CN(CCn1cccn1)Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is CBDBYXYYSMEBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-14(7-8-15-6-2-5-13-15)9-10-3-4-11(18-10)12(16)17/h2-6H,7-9H2,1H3,(H,16,17).
What are the key properties of 5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 265.34 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 138003896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).