methyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate

C17H19N3O5 — CID 6458805

IUPACmethyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate
SMILESCCOC(=O)Cn1nc(NC(=O)c2ccc(C(=O)OC)cc2)cc1C
InChIInChI=1S/C17H19N3O5/c1-4-25-15(21)10-20-11(2)9-14(19-20)18-16(22)12-5-7-13(8-6-12)17(23)24-3/h5-9H,4,10H2,1-3H3,(H,18,19,22)
InChIKeyFVDCJGXQXRXMBF-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.79
Rot. Bonds6

About methyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate

methyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate (PubChem CID 6458805) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate
PubChem CID6458805
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Namemethyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate
SMILESCCOC(=O)Cn1nc(NC(=O)c2ccc(C(=O)OC)cc2)cc1C
InChIInChI=1S/C17H19N3O5/c1-4-25-15(21)10-20-11(2)9-14(19-20)18-16(22)12-5-7-13(8-6-12)17(23)24-3/h5-9H,4,10H2,1-3H3,(H,18,19,22)
InChIKeyFVDCJGXQXRXMBF-UHFFFAOYSA-N
XLogP1.79
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate (CID 6458805) is methyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate is CCOC(=O)Cn1nc(NC(=O)c2ccc(C(=O)OC)cc2)cc1C.
What is the InChIKey of methyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate?
The InChIKey is FVDCJGXQXRXMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-4-25-15(21)10-20-11(2)9-14(19-20)18-16(22)12-5-7-13(8-6-12)17(23)24-3/h5-9H,4,10H2,1-3H3,(H,18,19,22).
What are the key properties of methyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate?
methyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate has a molecular weight of 345.36 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(2-ethoxy-2-oxoethyl)-5-methylpyrazol-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 6458805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).