methyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate

C15H16ClN3O4 — CID 1478319

IUPACmethyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate
SMILESCCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/CC(=O)OC
InChIInChI=1S/C15H16ClN3O4/c1-3-23-14-12(8-17-9-13(20)22-2)15(21)19(18-14)11-6-4-10(16)5-7-11/h4-8,18H,3,9H2,1-2H3/b17-8+
InChIKeyNVQGXSJJBXUBTM-CAOOACKPSA-N
MW337.76 g/mol
LogP1.81
Rot. Bonds6

About methyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate

methyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate (PubChem CID 1478319) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate
PubChem CID1478319
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Namemethyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate
SMILESCCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/CC(=O)OC
InChIInChI=1S/C15H16ClN3O4/c1-3-23-14-12(8-17-9-13(20)22-2)15(21)19(18-14)11-6-4-10(16)5-7-11/h4-8,18H,3,9H2,1-2H3/b17-8+
InChIKeyNVQGXSJJBXUBTM-CAOOACKPSA-N
XLogP1.81
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate?
The IUPAC name of methyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate (CID 1478319) is methyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate is CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/CC(=O)OC.
What is the InChIKey of methyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate?
The InChIKey is NVQGXSJJBXUBTM-CAOOACKPSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-3-23-14-12(8-17-9-13(20)22-2)15(21)19(18-14)11-6-4-10(16)5-7-11/h4-8,18H,3,9H2,1-2H3/b17-8+.
What are the key properties of methyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate?
methyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate has a molecular weight of 337.76 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenyl)-5-ethoxy-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetate is sourced from PubChem (CID 1478319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).