5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid

C12H14ClN3O2S — CID 116630950

IUPAC5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC(NCc1c(C(=O)O)cnn1C)c1ccc(Cl)s1
InChIInChI=1S/C12H14ClN3O2S/c1-7(10-3-4-11(13)19-10)14-6-9-8(12(17)18)5-15-16(9)2/h3-5,7,14H,6H2,1-2H3,(H,17,18)
InChIKeyMMWAMHYFRVXXLB-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.68
Rot. Bonds5

About 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630950) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630950
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC(NCc1c(C(=O)O)cnn1C)c1ccc(Cl)s1
InChIInChI=1S/C12H14ClN3O2S/c1-7(10-3-4-11(13)19-10)14-6-9-8(12(17)18)5-15-16(9)2/h3-5,7,14H,6H2,1-2H3,(H,17,18)
InChIKeyMMWAMHYFRVXXLB-UHFFFAOYSA-N
XLogP2.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891430
2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 103243980
1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631245
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891443
5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630989
1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116631578
1-(5-chlorothiophen-2-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682250
1-methyl-5-[(1-piperidin-1-ylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116630978
5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891434
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631280
5-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630977
5-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630970

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630950) is 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid is CC(NCc1c(C(=O)O)cnn1C)c1ccc(Cl)s1.
What is the InChIKey of 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is MMWAMHYFRVXXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-7(10-3-4-11(13)19-10)14-6-9-8(12(17)18)5-15-16(9)2/h3-5,7,14H,6H2,1-2H3,(H,17,18).
What are the key properties of 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 299.78 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).