2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid

C8H10N2O5 — CID 148887075

IUPAC2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid
SMILESCOC(Cc1ccn[nH]1)(C(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O5/c1-15-8(6(11)12,7(13)14)4-5-2-3-9-10-5/h2-3H,4H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyPEELEKBMQXOBPK-UHFFFAOYSA-N
MW214.18 g/mol
LogP-0.49
Rot. Bonds5

About 2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid

2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid (PubChem CID 148887075) has the molecular formula C8H10N2O5 and a molecular weight of 214.18 g/mol. Its IUPAC name is 2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid.

Molecular Properties

Compound Name2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid
PubChem CID148887075
Molecular FormulaC8H10N2O5
Molecular Weight214.18 g/mol
Exact Mass214.06
IUPAC Name2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid
SMILESCOC(Cc1ccn[nH]1)(C(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O5/c1-15-8(6(11)12,7(13)14)4-5-2-3-9-10-5/h2-3H,4H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyPEELEKBMQXOBPK-UHFFFAOYSA-N
XLogP-0.49
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.49
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid?
The IUPAC name of 2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid (CID 148887075) is 2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid.
What is the SMILES notation for 2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid?
The canonical SMILES for 2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid is COC(Cc1ccn[nH]1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid?
The InChIKey is PEELEKBMQXOBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5/c1-15-8(6(11)12,7(13)14)4-5-2-3-9-10-5/h2-3H,4H2,1H3,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid?
2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid has a molecular weight of 214.18 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-(1H-pyrazol-5-ylmethyl)propanedioic acid is sourced from PubChem (CID 148887075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).