2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid

C10H13N3O4 — CID 21438933

IUPAC2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid
SMILESCCn1nc(C)cc1NC=C(C(=O)O)C(=O)O
InChIInChI=1S/C10H13N3O4/c1-3-13-8(4-6(2)12-13)11-5-7(9(14)15)10(16)17/h4-5,11H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLDYCJLRSGFXYOU-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.68
Rot. Bonds5

About 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid

2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid (PubChem CID 21438933) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid
PubChem CID21438933
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid
SMILESCCn1nc(C)cc1NC=C(C(=O)O)C(=O)O
InChIInChI=1S/C10H13N3O4/c1-3-13-8(4-6(2)12-13)11-5-7(9(14)15)10(16)17/h4-5,11H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLDYCJLRSGFXYOU-UHFFFAOYSA-N
XLogP0.68
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid?
The IUPAC name of 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid (CID 21438933) is 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid.
What is the SMILES notation for 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid?
The canonical SMILES for 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid is CCn1nc(C)cc1NC=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid?
The InChIKey is LDYCJLRSGFXYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-3-13-8(4-6(2)12-13)11-5-7(9(14)15)10(16)17/h4-5,11H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid?
2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid has a molecular weight of 239.23 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioic acid is sourced from PubChem (CID 21438933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).