2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid

C16H21N3O2 — CID 122126840

IUPAC2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
SMILESCC(C)(CCNCc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-16(2,15(20)21)8-9-17-10-13-11-18-19(12-13)14-6-4-3-5-7-14/h3-7,11-12,17H,8-10H2,1-2H3,(H,20,21)
InChIKeyZNCFAXZVNWXNBF-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.46
Rot. Bonds7

About 2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid

2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid (PubChem CID 122126840) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
PubChem CID122126840
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
SMILESCC(C)(CCNCc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-16(2,15(20)21)8-9-17-10-13-11-18-19(12-13)14-6-4-3-5-7-14/h3-7,11-12,17H,8-10H2,1-2H3,(H,20,21)
InChIKeyZNCFAXZVNWXNBF-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

2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid
CID 122129184
N',N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 16773449
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43590778
2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 61169682
2-(ethylamino)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 62835939
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475
2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine
CID 103702185
(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 120510466
3-methylsulfinyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine
CID 115711557
3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 28681591
2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 64915312
2-(2-fluorophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43824526

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid (CID 122126840) is 2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid is CC(C)(CCNCc1cnn(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid?
The InChIKey is ZNCFAXZVNWXNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,15(20)21)8-9-17-10-13-11-18-19(12-13)14-6-4-3-5-7-14/h3-7,11-12,17H,8-10H2,1-2H3,(H,20,21).
What are the key properties of 2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid?
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)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-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 122126840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).