ethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate

C9H14N2O4 — CID 22937876

IUPACethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate
SMILESCCOC(=O)c1c(OC)c(=O)n(C)n1C
InChIInChI=1S/C9H14N2O4/c1-5-15-9(13)6-7(14-4)8(12)11(3)10(6)2/h5H2,1-4H3
InChIKeyRJFZRFVDNQOKQD-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.09
Rot. Bonds3

About ethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate

ethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate (PubChem CID 22937876) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate
PubChem CID22937876
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Nameethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate
SMILESCCOC(=O)c1c(OC)c(=O)n(C)n1C
InChIInChI=1S/C9H14N2O4/c1-5-15-9(13)6-7(14-4)8(12)11(3)10(6)2/h5H2,1-4H3
InChIKeyRJFZRFVDNQOKQD-UHFFFAOYSA-N
XLogP-0.09
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate?
The IUPAC name of ethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate (CID 22937876) is ethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate is CCOC(=O)c1c(OC)c(=O)n(C)n1C.
What is the InChIKey of ethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate?
The InChIKey is RJFZRFVDNQOKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-5-15-9(13)6-7(14-4)8(12)11(3)10(6)2/h5H2,1-4H3.
What are the key properties of ethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate?
ethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate has a molecular weight of 214.22 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-1,2-dimethyl-5-oxopyrazole-3-carboxylate is sourced from PubChem (CID 22937876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).