2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C12H19N3O4 — CID 83088702

IUPAC2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCc1nn(C)cc1C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-7-8(6-15(5)14-7)9(10(16)17)13-11(18)19-12(2,3)4/h6,9H,1-5H3,(H,13,18)(H,16,17)
InChIKeyQTWILOLIZPDDTK-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.38
Rot. Bonds3

About 2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 83088702) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID83088702
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCc1nn(C)cc1C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-7-8(6-15(5)14-7)9(10(16)17)13-11(18)19-12(2,3)4/h6,9H,1-5H3,(H,13,18)(H,16,17)
InChIKeyQTWILOLIZPDDTK-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 83088702) is 2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is Cc1nn(C)cc1C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is QTWILOLIZPDDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-7-8(6-15(5)14-7)9(10(16)17)13-11(18)19-12(2,3)4/h6,9H,1-5H3,(H,13,18)(H,16,17).
What are the key properties of 2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 269.30 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 83088702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).