5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

C12H21N3O3 — CID 106190175

IUPAC5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNC(C)(C)C(C)(C)O
InChIInChI=1S/C12H21N3O3/c1-11(2,12(3,4)18)13-7-9-8(10(16)17)6-14-15(9)5/h6,13,18H,7H2,1-5H3,(H,16,17)
InChIKeyRMMJYCXXTYWJQF-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.76
Rot. Bonds5

About 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 106190175) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID106190175
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNC(C)(C)C(C)(C)O
InChIInChI=1S/C12H21N3O3/c1-11(2,12(3,4)18)13-7-9-8(10(16)17)6-14-15(9)5/h6,13,18H,7H2,1-5H3,(H,16,17)
InChIKeyRMMJYCXXTYWJQF-UHFFFAOYSA-N
XLogP0.76
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-Dimethyl-1H-pyrazole-4-carboxylic acid
CID 1273303
5-Methyl-1-propyl-1H-pyrazole-4-carboxylic acid
CID 646418
1-ethyl-5-methyl-1H-pyrazole-4-carboxylic acid
CID 1075882
1-Ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 1075881
5-methyl-1-(pentan-3-yl)-1H-pyrazole-4-carboxylic acid
CID 61270534
3-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 14277911
1-butyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 14277913
1-(1,1-Dimethylethyl)-3-methyl-1H-pyrazole-4-carboxylic acid
CID 14277914
1-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 16777620
1-tert-butyl-5-methyl-1H-pyrazole-4-carboxylic acid
CID 22227903
5-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 23005671
1-butyl-5-methyl-1H-pyrazole-4-carboxylic acid
CID 61271851

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 106190175) is 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNC(C)(C)C(C)(C)O.
What is the InChIKey of 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is RMMJYCXXTYWJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-11(2,12(3,4)18)13-7-9-8(10(16)17)6-14-15(9)5/h6,13,18H,7H2,1-5H3,(H,16,17).
What are the key properties of 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 106190175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).