methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate

C8H11N3O3 — CID 45089436

IUPACmethyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate
SMILESCCO/C=N\n1nccc1C(=O)OC
InChIInChI=1S/C8H11N3O3/c1-3-14-6-10-11-7(4-5-9-11)8(12)13-2/h4-6H,3H2,1-2H3/b10-6-
InChIKeyOCMGUADAXLRPES-POHAHGRESA-N
MW197.19 g/mol
LogP0.50
Rot. Bonds4

About methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate

methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate (PubChem CID 45089436) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate
PubChem CID45089436
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Namemethyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate
SMILESCCO/C=N\n1nccc1C(=O)OC
InChIInChI=1S/C8H11N3O3/c1-3-14-6-10-11-7(4-5-9-11)8(12)13-2/h4-6H,3H2,1-2H3/b10-6-
InChIKeyOCMGUADAXLRPES-POHAHGRESA-N
XLogP0.50
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate?
The IUPAC name of methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate (CID 45089436) is methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate is CCO/C=N\n1nccc1C(=O)OC.
What is the InChIKey of methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate?
The InChIKey is OCMGUADAXLRPES-POHAHGRESA-N. The full InChI is InChI=1S/C8H11N3O3/c1-3-14-6-10-11-7(4-5-9-11)8(12)13-2/h4-6H,3H2,1-2H3/b10-6-.
What are the key properties of methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate?
methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate has a molecular weight of 197.19 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-ethoxymethylideneamino]pyrazole-3-carboxylate is sourced from PubChem (CID 45089436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).