methyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate

C17H14ClN3O5 — CID 86761556

IUPACmethyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OCc2c(-c3ccc(Cl)cc3)noc2C=O)nn1C
InChIInChI=1S/C17H14ClN3O5/c1-21-13(17(23)24-2)7-15(19-21)25-9-12-14(8-22)26-20-16(12)10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3
InChIKeyRTGMJVFFLIMYBP-UHFFFAOYSA-N
MW375.77 g/mol
LogP2.91
Rot. Bonds6

About methyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate

methyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate (PubChem CID 86761556) has the molecular formula C17H14ClN3O5 and a molecular weight of 375.77 g/mol. Its IUPAC name is methyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate
PubChem CID86761556
Molecular FormulaC17H14ClN3O5
Molecular Weight375.77 g/mol
Exact Mass375.06
IUPAC Namemethyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OCc2c(-c3ccc(Cl)cc3)noc2C=O)nn1C
InChIInChI=1S/C17H14ClN3O5/c1-21-13(17(23)24-2)7-15(19-21)25-9-12-14(8-22)26-20-16(12)10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3
InChIKeyRTGMJVFFLIMYBP-UHFFFAOYSA-N
XLogP2.91
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate (CID 86761556) is methyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate is COC(=O)c1cc(OCc2c(-c3ccc(Cl)cc3)noc2C=O)nn1C.
What is the InChIKey of methyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate?
The InChIKey is RTGMJVFFLIMYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5/c1-21-13(17(23)24-2)7-15(19-21)25-9-12-14(8-22)26-20-16(12)10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3.
What are the key properties of methyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate?
methyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate has a molecular weight of 375.77 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-chlorophenyl)-5-formyl-1,2-oxazol-4-yl]methoxy]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 86761556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).