tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate

C25H28ClN3O3 — CID 10173792

IUPACtert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate
SMILESCc1nn(C)c(Cc2ccc(Cl)cc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H28ClN3O3/c1-17-22(23(29(5)28-17)14-18-8-12-21(26)13-9-18)15-27-31-16-19-6-10-20(11-7-19)24(30)32-25(2,3)4/h6-13,15H,14,16H2,1-5H3/b27-15+
InChIKeyGRKZANHUKUGBRE-JFLMPSFJSA-N
MW453.97 g/mol
LogP5.48
Rot. Bonds7

About tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate

tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate (PubChem CID 10173792) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate
PubChem CID10173792
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Nametert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate
SMILESCc1nn(C)c(Cc2ccc(Cl)cc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H28ClN3O3/c1-17-22(23(29(5)28-17)14-18-8-12-21(26)13-9-18)15-27-31-16-19-6-10-20(11-7-19)24(30)32-25(2,3)4/h6-13,15H,14,16H2,1-5H3/b27-15+
InChIKeyGRKZANHUKUGBRE-JFLMPSFJSA-N
XLogP5.48
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate?
The IUPAC name of tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate (CID 10173792) is tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate is Cc1nn(C)c(Cc2ccc(Cl)cc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate?
The InChIKey is GRKZANHUKUGBRE-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-17-22(23(29(5)28-17)14-18-8-12-21(26)13-9-18)15-27-31-16-19-6-10-20(11-7-19)24(30)32-25(2,3)4/h6-13,15H,14,16H2,1-5H3/b27-15+.
What are the key properties of tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate?
tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate has a molecular weight of 453.97 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 10173792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).