tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate

C24H27N3O3S — CID 14301222

IUPACtert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
SMILESCc1nn(C)c(Sc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H27N3O3S/c1-17-21(22(27(5)26-17)31-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)30-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+
InChIKeyAXRHBQDNWUXSGY-MFKUBSTISA-N
MW437.57 g/mol
LogP5.39
Rot. Bonds7

About tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate

tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate (PubChem CID 14301222) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
PubChem CID14301222
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Nametert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
SMILESCc1nn(C)c(Sc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H27N3O3S/c1-17-21(22(27(5)26-17)31-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)30-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+
InChIKeyAXRHBQDNWUXSGY-MFKUBSTISA-N
XLogP5.39
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
The IUPAC name of tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate (CID 14301222) is tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate is Cc1nn(C)c(Sc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
The InChIKey is AXRHBQDNWUXSGY-MFKUBSTISA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-17-21(22(27(5)26-17)31-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)30-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+.
What are the key properties of tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate has a molecular weight of 437.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenylsulfanylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 14301222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).