ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate

C12H18N2O4 — CID 113463499

IUPACethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1c(C)nn(C)c1OC
InChIInChI=1S/C12H18N2O4/c1-5-18-10(16)7-6-9(15)11-8(2)13-14(3)12(11)17-4/h5-7H2,1-4H3
InChIKeyAFXHBDQQFVQAQV-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.26
Rot. Bonds6

About ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate

ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate (PubChem CID 113463499) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate
PubChem CID113463499
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1c(C)nn(C)c1OC
InChIInChI=1S/C12H18N2O4/c1-5-18-10(16)7-6-9(15)11-8(2)13-14(3)12(11)17-4/h5-7H2,1-4H3
InChIKeyAFXHBDQQFVQAQV-UHFFFAOYSA-N
XLogP1.26
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate (CID 113463499) is ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1c(C)nn(C)c1OC.
What is the InChIKey of ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate?
The InChIKey is AFXHBDQQFVQAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-5-18-10(16)7-6-9(15)11-8(2)13-14(3)12(11)17-4/h5-7H2,1-4H3.
What are the key properties of ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate?
ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate has a molecular weight of 254.29 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate is sourced from PubChem (CID 113463499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).