methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate

C18H20N4O4 — CID 3240660

IUPACmethyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate
SMILESCCn1cc(C2=NOC(C(=O)Nc3ccccc3C(=O)OC)C2)c(C)n1
InChIInChI=1S/C18H20N4O4/c1-4-22-10-13(11(2)20-22)15-9-16(26-21-15)17(23)19-14-8-6-5-7-12(14)18(24)25-3/h5-8,10,16H,4,9H2,1-3H3,(H,19,23)
InChIKeyMEAHRPUDLXWXHN-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.13
Rot. Bonds5

About methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate

methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate (PubChem CID 3240660) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate
PubChem CID3240660
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Namemethyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate
SMILESCCn1cc(C2=NOC(C(=O)Nc3ccccc3C(=O)OC)C2)c(C)n1
InChIInChI=1S/C18H20N4O4/c1-4-22-10-13(11(2)20-22)15-9-16(26-21-15)17(23)19-14-8-6-5-7-12(14)18(24)25-3/h5-8,10,16H,4,9H2,1-3H3,(H,19,23)
InChIKeyMEAHRPUDLXWXHN-UHFFFAOYSA-N
XLogP2.13
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate (CID 3240660) is methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate is CCn1cc(C2=NOC(C(=O)Nc3ccccc3C(=O)OC)C2)c(C)n1.
What is the InChIKey of methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate?
The InChIKey is MEAHRPUDLXWXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-4-22-10-13(11(2)20-22)15-9-16(26-21-15)17(23)19-14-8-6-5-7-12(14)18(24)25-3/h5-8,10,16H,4,9H2,1-3H3,(H,19,23).
What are the key properties of methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate?
methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate has a molecular weight of 356.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 3240660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).