1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid

C10H17N3O2S — CID 116631578

IUPAC1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
SMILESCSCC(C)NCc1c(C(=O)O)cnn1C
InChIInChI=1S/C10H17N3O2S/c1-7(6-16-3)11-5-9-8(10(14)15)4-12-13(9)2/h4,7,11H,5-6H2,1-3H3,(H,14,15)
InChIKeySIBHJIXVXZIDIC-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.96
Rot. Bonds6

About 1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid

1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid (PubChem CID 116631578) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
PubChem CID116631578
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
SMILESCSCC(C)NCc1c(C(=O)O)cnn1C
InChIInChI=1S/C10H17N3O2S/c1-7(6-16-3)11-5-9-8(10(14)15)4-12-13(9)2/h4,7,11H,5-6H2,1-3H3,(H,14,15)
InChIKeySIBHJIXVXZIDIC-UHFFFAOYSA-N
XLogP0.96
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-[(1-piperidin-1-ylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116630978
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-ethoxy-1-oxopropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630977
5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631075
5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891450
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
1-methyl-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631245
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630950
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid (CID 116631578) is 1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid is CSCC(C)NCc1c(C(=O)O)cnn1C.
What is the InChIKey of 1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid?
The InChIKey is SIBHJIXVXZIDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-7(6-16-3)11-5-9-8(10(14)15)4-12-13(9)2/h4,7,11H,5-6H2,1-3H3,(H,14,15).
What are the key properties of 1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116631578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).