2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid

C13H21N3O4 — CID 120696798

IUPAC2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid
SMILESCC(C)OCCC(=O)Nc1cnn(C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H21N3O4/c1-9(2)20-6-5-11(17)15-10-7-14-16(8-10)13(3,4)12(18)19/h7-9H,5-6H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyNNQQFIWKHBJQJF-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.46
Rot. Bonds7

About 2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid

2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid (PubChem CID 120696798) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid
PubChem CID120696798
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid
SMILESCC(C)OCCC(=O)Nc1cnn(C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H21N3O4/c1-9(2)20-6-5-11(17)15-10-7-14-16(8-10)13(3,4)12(18)19/h7-9H,5-6H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyNNQQFIWKHBJQJF-UHFFFAOYSA-N
XLogP1.46
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]pyrazol-1-yl]propanoic acid
CID 120696279
2-[4-[[2-(2-methoxyethoxy)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696437
2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid
CID 120696216
2-[4-(2,3-dimethylpentanoylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697322
2-[4-[4-(2-fluorophenoxy)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697596
2-methyl-2-[4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pyrazol-1-yl]propanoic acid
CID 120697646
2-[4-[3-(4-methoxyphenyl)butanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696934
2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696756
2-[4-[[2-(cyclopropylmethoxy)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696993
2-methyl-2-[4-[[4-(3-methylbutoxy)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696595
2-methyl-2-[4-[(1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120697175
2-[4-[(2-cyclohexylacetyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696628

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid (CID 120696798) is 2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid is CC(C)OCCC(=O)Nc1cnn(C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid?
The InChIKey is NNQQFIWKHBJQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-9(2)20-6-5-11(17)15-10-7-14-16(8-10)13(3,4)12(18)19/h7-9H,5-6H2,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).