2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid

C11H16N2O5 — CID 146282618

IUPAC2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid
SMILESCC(C)(C)OC(Cc1ccn[nH]1)(C(=O)O)C(=O)O
InChIInChI=1S/C11H16N2O5/c1-10(2,3)18-11(8(14)15,9(16)17)6-7-4-5-12-13-7/h4-5H,6H2,1-3H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyXXUNKLDOJQUHIA-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.68
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid

2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid (PubChem CID 146282618) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid
PubChem CID146282618
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid
SMILESCC(C)(C)OC(Cc1ccn[nH]1)(C(=O)O)C(=O)O
InChIInChI=1S/C11H16N2O5/c1-10(2,3)18-11(8(14)15,9(16)17)6-7-4-5-12-13-7/h4-5H,6H2,1-3H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyXXUNKLDOJQUHIA-UHFFFAOYSA-N
XLogP0.68
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid
CID 148887075
2-methoxy-2-methyl-3-(1H-pyrazol-5-yl)propanoic acid
CID 164838203
2-[(2-methylpropan-2-yl)oxy]-3-phenyl-2-(1H-pyrazol-5-yl)propanoic acid
CID 166028149
tert-butyl N-methyl-N-[2-(1H-pyrazol-5-yl)ethyl]carbamate
CID 122492608
methyl 2-(1H-pyrazol-5-yl)acetate
CID 50989154
2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid
CID 135197357
2-[(2-methylpropan-2-yl)oxy]-2-[(2,3,4-trifluorophenyl)methyl]propanedioic acid
CID 135182654
N-tert-butyl-2-(1H-pyrazol-5-yl)acetamide
CID 79026363
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
3-(1H-pyrazol-5-yl)propanoic acid;hydrobromide
CID 175345589
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate
CID 165439876
tert-butyl 4-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 61285481

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid (CID 146282618) is 2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid is CC(C)(C)OC(Cc1ccn[nH]1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid?
The InChIKey is XXUNKLDOJQUHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-10(2,3)18-11(8(14)15,9(16)17)6-7-4-5-12-13-7/h4-5H,6H2,1-3H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid?
2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid has a molecular weight of 256.26 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrazol-5-ylmethyl)propanedioic acid is sourced from PubChem (CID 146282618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).