3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid

C18H23N3O3 — CID 119254613

IUPAC3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)15-10-14(21(4)20-15)16(22)19-11-13(17(23)24)12-8-6-5-7-9-12/h5-10,13H,11H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyLLHSWPLQZBOXRB-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.32
Rot. Bonds5

About 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid

3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid (PubChem CID 119254613) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid
PubChem CID119254613
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)15-10-14(21(4)20-15)16(22)19-11-13(17(23)24)12-8-6-5-7-9-12/h5-10,13H,11H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyLLHSWPLQZBOXRB-UHFFFAOYSA-N
XLogP2.32
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid
CID 124695907
3-tert-butyl-N-(2,4-dimethylpentyl)-1-methylpyrazole-5-carboxamide
CID 166375628
3-tert-butyl-N-[2-(4-fluorophenyl)propyl]-1-methylpyrazole-5-carboxamide
CID 110279589
3-[(1-methylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
CID 62883509
3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 110908840
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249467
N-(2-aminoethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119384846
3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
CID 119254949
5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 162349981
3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide
CID 78897064
3-tert-butyl-N,1-dimethylpyrazole-5-carboxamide
CID 70247409
3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid
CID 170887044

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid (CID 119254613) is 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid is Cn1nc(C(C)(C)C)cc1C(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid?
The InChIKey is LLHSWPLQZBOXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)15-10-14(21(4)20-15)16(22)19-11-13(17(23)24)12-8-6-5-7-9-12/h5-10,13H,11H2,1-4H3,(H,19,22)(H,23,24).
What are the key properties of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid?
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).