1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid

C12H16N4O2S — CID 116631245

IUPAC1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
SMILESCc1csc(C(C)NCc2c(C(=O)O)cnn2C)n1
InChIInChI=1S/C12H16N4O2S/c1-7-6-19-11(15-7)8(2)13-5-10-9(12(17)18)4-14-16(10)3/h4,6,8,13H,5H2,1-3H3,(H,17,18)
InChIKeyTYDXFARAQHRSTB-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.73
Rot. Bonds5

About 1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid

1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid (PubChem CID 116631245) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
PubChem CID116631245
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
SMILESCc1csc(C(C)NCc2c(C(=O)O)cnn2C)n1
InChIInChI=1S/C12H16N4O2S/c1-7-6-19-11(15-7)8(2)13-5-10-9(12(17)18)4-14-16(10)3/h4,6,8,13H,5H2,1-3H3,(H,17,18)
InChIKeyTYDXFARAQHRSTB-UHFFFAOYSA-N
XLogP1.73
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631244
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630950
5-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630977
5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891430
1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116631578
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891443
5-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630970
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631280
5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630989
5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631075
1-methyl-5-[(1-piperidin-1-ylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116630978
5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891450

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid (CID 116631245) is 1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid is Cc1csc(C(C)NCc2c(C(=O)O)cnn2C)n1.
What is the InChIKey of 1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid?
The InChIKey is TYDXFARAQHRSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-7-6-19-11(15-7)8(2)13-5-10-9(12(17)18)4-14-16(10)3/h4,6,8,13H,5H2,1-3H3,(H,17,18).
What are the key properties of 1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116631245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).