2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid

C18H25N3O2 — CID 122129185

IUPAC2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cnn(Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H25N3O2/c1-3-18(4-2,17(22)23)14-19-10-16-11-20-21(13-16)12-15-8-6-5-7-9-15/h5-9,11,13,19H,3-4,10,12,14H2,1-2H3,(H,22,23)
InChIKeyOWSCMXIVOLHAOI-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.91
Rot. Bonds9

About 2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid

2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122129185) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122129185
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cnn(Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H25N3O2/c1-3-18(4-2,17(22)23)14-19-10-16-11-20-21(13-16)12-15-8-6-5-7-9-15/h5-9,11,13,19H,3-4,10,12,14H2,1-2H3,(H,22,23)
InChIKeyOWSCMXIVOLHAOI-UHFFFAOYSA-N
XLogP2.91
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic 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

2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid
CID 122129184
3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857456
4-[(1-benzylpyrazol-4-yl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708206
3-[(1-benzylpyrazol-4-yl)methylamino]-2,2-dimethylpropanenitrile
CID 104587257
4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid
CID 60782827
4-[[(1-benzylpyrazol-4-yl)methylamino]methyl]benzamide
CID 86809283
2-[(1-benzylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 54592708
2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid
CID 122128328
N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 60888359
N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 60699444
N-[(1-benzylpyrazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
CID 86990135
3-benzyl-1-[(1-benzylpyrazol-4-yl)methyl]-1-methylurea
CID 24664584

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid (CID 122129185) is 2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1cnn(Cc2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is OWSCMXIVOLHAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-18(4-2,17(22)23)14-19-10-16-11-20-21(13-16)12-15-8-6-5-7-9-15/h5-9,11,13,19H,3-4,10,12,14H2,1-2H3,(H,22,23).
What are the key properties of 2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid?
2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 315.42 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122129185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).