ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate

C9H14N2O4 — CID 91288066

IUPACethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate
SMILESCCOC(=O)n1nccc1C(OC)OC
InChIInChI=1S/C9H14N2O4/c1-4-15-9(12)11-7(5-6-10-11)8(13-2)14-3/h5-6,8H,4H2,1-3H3
InChIKeyYDLZCGPLRQTMCF-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.18
Rot. Bonds4

About ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate

ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate (PubChem CID 91288066) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate
PubChem CID91288066
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Nameethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate
SMILESCCOC(=O)n1nccc1C(OC)OC
InChIInChI=1S/C9H14N2O4/c1-4-15-9(12)11-7(5-6-10-11)8(13-2)14-3/h5-6,8H,4H2,1-3H3
InChIKeyYDLZCGPLRQTMCF-UHFFFAOYSA-N
XLogP1.18
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate?
The IUPAC name of ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate (CID 91288066) is ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate is CCOC(=O)n1nccc1C(OC)OC.
What is the InChIKey of ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate?
The InChIKey is YDLZCGPLRQTMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-4-15-9(12)11-7(5-6-10-11)8(13-2)14-3/h5-6,8H,4H2,1-3H3.
What are the key properties of ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate?
ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 91288066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).