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

C11H19N3O3 — CID 116631627

IUPAC5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC(C)C(O)CNCc1c(C(=O)O)cnn1C
InChIInChI=1S/C11H19N3O3/c1-7(2)10(15)6-12-5-9-8(11(16)17)4-13-14(9)3/h4,7,10,12,15H,5-6H2,1-3H3,(H,16,17)
InChIKeyYDUKVZKLMBIRME-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.22
Rot. Bonds6

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

5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116631627) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116631627
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC(C)C(O)CNCc1c(C(=O)O)cnn1C
InChIInChI=1S/C11H19N3O3/c1-7(2)10(15)6-12-5-9-8(11(16)17)4-13-14(9)3/h4,7,10,12,15H,5-6H2,1-3H3,(H,16,17)
InChIKeyYDUKVZKLMBIRME-UHFFFAOYSA-N
XLogP0.22
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(2-hydroxy-3-methylbutyl)amino]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

1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631422
1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631545
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631280
5-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630970
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995
1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116631578
1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid
CID 116631379
5-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631019
5-(2-hydroxypropylamino)-1-methylpyrazole-4-carboxylic acid
CID 69159232
5-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630977
1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid
CID 116631445

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 116631627) is 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is CC(C)C(O)CNCc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is YDUKVZKLMBIRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-7(2)10(15)6-12-5-9-8(11(16)17)4-13-14(9)3/h4,7,10,12,15H,5-6H2,1-3H3,(H,16,17).
What are the key properties of 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116631627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).