3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid

C12H15N3O2S — CID 106105555

IUPAC3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCn1ccc(CCNCc2ccsc2C(=O)O)n1
InChIInChI=1S/C12H15N3O2S/c1-15-6-3-10(14-15)2-5-13-8-9-4-7-18-11(9)12(16)17/h3-4,6-7,13H,2,5,8H2,1H3,(H,16,17)
InChIKeyOGEOXXDLQGVCKA-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.51
Rot. Bonds6

About 3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid

3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 106105555) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid
PubChem CID106105555
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCn1ccc(CCNCc2ccsc2C(=O)O)n1
InChIInChI=1S/C12H15N3O2S/c1-15-6-3-10(14-15)2-5-13-8-9-4-7-18-11(9)12(16)17/h3-4,6-7,13H,2,5,8H2,1H3,(H,16,17)
InChIKeyOGEOXXDLQGVCKA-UHFFFAOYSA-N
XLogP1.51
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1H-pyrazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 19616591
5-[1-[2-(4-Fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
CID 58657315
3-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid
CID 67557176
2-(1-Ethylpyrazol-3-yl)-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 68393986
3-[1-[2-[4-(Trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
CID 141085040
3-[1-[2-(4-Fluorophenyl)ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
CID 141085072
3-[1-[2-(3,5-Difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
CID 141085073
4-[[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 19620573
5-[[3-(Trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 63377869
3-[[3-(Trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 63640899
3-[[4-(Trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 64173517
3-[2-[[3-(Trifluoromethyl)pyrazol-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917771

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid (CID 106105555) is 3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid is Cn1ccc(CCNCc2ccsc2C(=O)O)n1.
What is the InChIKey of 3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is OGEOXXDLQGVCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-15-6-3-10(14-15)2-5-13-8-9-4-7-18-11(9)12(16)17/h3-4,6-7,13H,2,5,8H2,1H3,(H,16,17).
What are the key properties of 3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid?
3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 265.34 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 106105555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).