2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid

C16H21N3O2 — CID 122126715

IUPAC2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid
SMILESCC(C)(CCNCc1ccc(-n2cccn2)cc1)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-16(2,15(20)21)8-10-17-12-13-4-6-14(7-5-13)19-11-3-9-18-19/h3-7,9,11,17H,8,10,12H2,1-2H3,(H,20,21)
InChIKeyWFBVKPCIBLNLTC-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.46
Rot. Bonds7

About 2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid

2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid (PubChem CID 122126715) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid
PubChem CID122126715
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid
SMILESCC(C)(CCNCc1ccc(-n2cccn2)cc1)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-16(2,15(20)21)8-10-17-12-13-4-6-14(7-5-13)19-11-3-9-18-19/h3-7,9,11,17H,8,10,12H2,1-2H3,(H,20,21)
InChIKeyWFBVKPCIBLNLTC-UHFFFAOYSA-N
XLogP2.46
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
CID 115581160
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
2,2-dimethyl-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanoic acid
CID 131962236
6-[(4-pyrazol-1-ylphenyl)methylamino]hexan-1-ol
CID 103924243
N-propan-2-yl-2-[(4-pyrazol-1-ylphenyl)methylamino]acetamide
CID 43232183
N-cyclopropyl-3-[(4-pyrazol-1-ylphenyl)methylamino]propanamide
CID 78978276
3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine
CID 115573877
2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 61170676
4-methyl-2-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]pentanoic acid
CID 122073068
2-methyl-2-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propanoic acid
CID 62820545
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride
CID 47075614
N'-methyl-N'-propan-2-yl-N-[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine
CID 62635762

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid (CID 122126715) is 2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid is CC(C)(CCNCc1ccc(-n2cccn2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid?
The InChIKey is WFBVKPCIBLNLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,15(20)21)8-10-17-12-13-4-6-14(7-5-13)19-11-3-9-18-19/h3-7,9,11,17H,8,10,12H2,1-2H3,(H,20,21).
What are the key properties of 2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid?
2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 122126715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).