2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

C12H18N4O4 — CID 102658597

IUPAC2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCCn1cc(NC(=O)N2CC(C)(OCC(=O)O)C2)cn1
InChIInChI=1S/C12H18N4O4/c1-3-16-5-9(4-13-16)14-11(19)15-7-12(2,8-15)20-6-10(17)18/h4-5H,3,6-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyHEYBHEFBVXKUSY-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.61
Rot. Bonds5

About 2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658597) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658597
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCCn1cc(NC(=O)N2CC(C)(OCC(=O)O)C2)cn1
InChIInChI=1S/C12H18N4O4/c1-3-16-5-9(4-13-16)14-11(19)15-7-12(2,8-15)20-6-10(17)18/h4-5H,3,6-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyHEYBHEFBVXKUSY-UHFFFAOYSA-N
XLogP0.61
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102658597) is 2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is CCn1cc(NC(=O)N2CC(C)(OCC(=O)O)C2)cn1.
What is the InChIKey of 2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is HEYBHEFBVXKUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-3-16-5-9(4-13-16)14-11(19)15-7-12(2,8-15)20-6-10(17)18/h4-5H,3,6-8H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 282.30 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-ethylpyrazol-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).