2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid

C15H19N3O2 — CID 79790094

IUPAC2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
SMILESCCC(C)(NCc1ccn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C15H19N3O2/c1-3-15(2,14(19)20)16-11-12-9-10-18(17-12)13-7-5-4-6-8-13/h4-10,16H,3,11H2,1-2H3,(H,19,20)
InChIKeyGVTDFGRXYILKLZ-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.22
Rot. Bonds6

About 2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid

2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid (PubChem CID 79790094) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
PubChem CID79790094
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
SMILESCCC(C)(NCc1ccn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C15H19N3O2/c1-3-15(2,14(19)20)16-11-12-9-10-18(17-12)13-7-5-4-6-8-13/h4-10,16H,3,11H2,1-2H3,(H,19,20)
InChIKeyGVTDFGRXYILKLZ-UHFFFAOYSA-N
XLogP2.22
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 65264157
(2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 83194927
2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid
CID 102639719
N-[(1-phenylpyrazol-3-yl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
CID 103714694
4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
CID 55127369
3-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanamide
CID 103908798
3-methyl-4-[(1-phenylpyrazol-3-yl)methylamino]phenol
CID 83089922
2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]prop-2-en-1-amine
CID 114615905
3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine
CID 62887084
2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid
CID 78971162
2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid
CID 79801800
N',N'-diethyl-N-[(1-phenylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 62887436

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid (CID 79790094) is 2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid is CCC(C)(NCc1ccn(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid?
The InChIKey is GVTDFGRXYILKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-15(2,14(19)20)16-11-12-9-10-18(17-12)13-7-5-4-6-8-13/h4-10,16H,3,11H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid?
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid is sourced from PubChem (CID 79790094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).