2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid

C12H19N3O4 — CID 122155748

IUPAC2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cnn(C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H19N3O4/c1-11(2,3)19-10(18)14-8-6-13-15(7-8)12(4,5)9(16)17/h6-7H,1-5H3,(H,14,18)(H,16,17)
InChIKeyNVJXHKMOFYGMCH-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.05
Rot. Bonds3

About 2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid (PubChem CID 122155748) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid
PubChem CID122155748
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cnn(C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H19N3O4/c1-11(2,3)19-10(18)14-8-6-13-15(7-8)12(4,5)9(16)17/h6-7H,1-5H3,(H,14,18)(H,16,17)
InChIKeyNVJXHKMOFYGMCH-UHFFFAOYSA-N
XLogP2.05
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

L-N-Boc-3-Pyrazol-1-yl-alanine
CID 10264334
tert-butyl 2-(4-amino-1H-pyrazol-1-yl)acetate
CID 61285781
tert-butyl (2-(4-amino-1H-pyrazol-1-yl)ethyl)carbamate
CID 70984316
tert-butyl (3-(4-amino-1H-pyrazol-1-yl)propyl)carbamate
CID 84728083
ethyl 2-(4-amino-1H-pyrazol-1-yl)-2-methylpropanoate
CID 71756434
2-(4-amino-1H-pyrazol-1-yl)-2-methylpropanoic acid hydrochloride
CID 75481548
2-Methyl-1-[(1-methylpyrazol-4-yl)amino]propan-2-ol;3,3,3-trifluoropropanoic acid
CID 155388437
tert-butyl N-[1-(2,2-difluoropropyl)pyrazol-4-yl]carbamate
CID 176172878
tert-butyl N-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]carbamate
CID 176172880
tert-butyl N-[1-(2,3-difluoropropyl)pyrazol-4-yl]carbamate
CID 176172885
tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate
CID 176710907
2-(4-amino-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 50896608

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid (CID 122155748) is 2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid is CC(C)(C)OC(=O)Nc1cnn(C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid?
The InChIKey is NVJXHKMOFYGMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-11(2,3)19-10(18)14-8-6-13-15(7-8)12(4,5)9(16)17/h6-7H,1-5H3,(H,14,18)(H,16,17).
What are the key properties of 2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 122155748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).