4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid

C11H19N3O3 — CID 114274567

IUPAC4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid
SMILESCCC(CCO)CNCc1cn[nH]c1C(=O)O
InChIInChI=1S/C11H19N3O3/c1-2-8(3-4-15)5-12-6-9-7-13-14-10(9)11(16)17/h7-8,12,15H,2-6H2,1H3,(H,13,14)(H,16,17)
InChIKeyHBYAGBHGRFFKJB-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.61
Rot. Bonds8

About 4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid

4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 114274567) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID114274567
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid
SMILESCCC(CCO)CNCc1cn[nH]c1C(=O)O
InChIInChI=1S/C11H19N3O3/c1-2-8(3-4-15)5-12-6-9-7-13-14-10(9)11(16)17/h7-8,12,15H,2-6H2,1H3,(H,13,14)(H,16,17)
InChIKeyHBYAGBHGRFFKJB-UHFFFAOYSA-N
XLogP0.61
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid
CID 115462188
3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid
CID 103259005
4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid
CID 114274566
2-ethyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine
CID 115616849
6-[[(2-ethyl-4-hydroxybutyl)amino]methyl]pyridine-2-carboxylic acid
CID 106904840
3-[(1H-indazol-7-ylmethylamino)methyl]hexan-1-ol
CID 111969470
4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274527
4-butyl-1H-pyrazole-5-carboxylic acid
CID 69226428
4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274537
2-ethyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]hexan-1-amine
CID 4213258
4-methyl-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]pentanoic acid
CID 122127632
4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274520

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid (CID 114274567) is 4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid is CCC(CCO)CNCc1cn[nH]c1C(=O)O.
What is the InChIKey of 4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is HBYAGBHGRFFKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-2-8(3-4-15)5-12-6-9-7-13-14-10(9)11(16)17/h7-8,12,15H,2-6H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid?
4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 114274567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).