5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

C12H21N3O3 — CID 116631280

IUPAC5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOCC(NCc1c(C(=O)O)cnn1C)C(C)C
InChIInChI=1S/C12H21N3O3/c1-8(2)10(7-18-4)13-6-11-9(12(16)17)5-14-15(11)3/h5,8,10,13H,6-7H2,1-4H3,(H,16,17)
InChIKeyYLRWDCUQWLEAFO-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.88
Rot. Bonds7

About 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116631280) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116631280
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOCC(NCc1c(C(=O)O)cnn1C)C(C)C
InChIInChI=1S/C12H21N3O3/c1-8(2)10(7-18-4)13-6-11-9(12(16)17)5-14-15(11)3/h5,8,10,13H,6-7H2,1-4H3,(H,16,17)
InChIKeyYLRWDCUQWLEAFO-UHFFFAOYSA-N
XLogP0.88
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid with MolForge

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Related Compounds

5-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630970
5-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630977
5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629778
1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116631578
5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631075
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891443
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631574
5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891450
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
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 116631280) is 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is COCC(NCc1c(C(=O)O)cnn1C)C(C)C.
What is the InChIKey of 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is YLRWDCUQWLEAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(2)10(7-18-4)13-6-11-9(12(16)17)5-14-15(11)3/h5,8,10,13H,6-7H2,1-4H3,(H,16,17).
What are the key properties of 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116631280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).