2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid

C17H21N3O3 — CID 119233443

IUPAC2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCC(C)n1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C17H21N3O3/c1-12(2)20-9-8-15(19-20)16(21)18-11-14(17(22)23)10-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyWVQVMGSFUTXLIP-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.14
Rot. Bonds7

About 2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid

2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid (PubChem CID 119233443) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
PubChem CID119233443
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
SMILESCC(C)n1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C17H21N3O3/c1-12(2)20-9-8-15(19-20)16(21)18-11-14(17(22)23)10-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyWVQVMGSFUTXLIP-UHFFFAOYSA-N
XLogP2.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119242821
N-[2-(methylamino)propyl]-1-propan-2-ylpyrazole-3-carboxamide
CID 120831813
2-benzyl-3-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525159
2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119233638
(2R)-2-phenyl-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
CID 119367836
(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid
CID 124695907
N-[(2S)-2-cyclohexyl-3-hydroxypropyl]-1-propan-2-ylpyrazole-3-carboxamide
CID 125144193
2-benzyl-3-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525129
2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 119233623
2-benzyl-3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 119233563
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
2-benzyl-3-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
CID 75495598

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid (CID 119233443) is 2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid is CC(C)n1ccc(C(=O)NCC(Cc2ccccc2)C(=O)O)n1.
What is the InChIKey of 2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?
The InChIKey is WVQVMGSFUTXLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12(2)20-9-8-15(19-20)16(21)18-11-14(17(22)23)10-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?
2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119233443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).