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

C14H23N3O3 — CID 119249467

IUPAC3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-13(2,3)10-7-9(17(6)16-10)11(18)15-8-14(4,5)12(19)20/h7H,8H2,1-6H3,(H,15,18)(H,19,20)
InChIKeyNDVSKIDYQSVGIV-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.56
Rot. Bonds4

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

3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 119249467) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid
PubChem CID119249467
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-13(2,3)10-7-9(17(6)16-10)11(18)15-8-14(4,5)12(19)20/h7H,8H2,1-6H3,(H,15,18)(H,19,20)
InChIKeyNDVSKIDYQSVGIV-UHFFFAOYSA-N
XLogP1.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119384846
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
2,2-dimethyl-3-[(3-methylimidazole-4-carbonyl)amino]propanoic acid
CID 103510668
3-tert-butyl-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-5-carboxamide
CID 87012608
3-tert-butyl-N-(2,4-dimethylpentyl)-1-methylpyrazole-5-carboxamide
CID 166375628
3-tert-butyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-methylpyrazole-5-carboxamide
CID 111452270
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid
CID 119254613
2,2-dimethyl-3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119250261
3-tert-butyl-N-[[2-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 110908840
(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid
CID 124695907

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid (CID 119249467) is 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid is Cn1nc(C(C)(C)C)cc1C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is NDVSKIDYQSVGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-13(2,3)10-7-9(17(6)16-10)11(18)15-8-14(4,5)12(19)20/h7H,8H2,1-6H3,(H,15,18)(H,19,20).
What are the key properties of 3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid?
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.56, 4 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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).