tert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate

C23H25N3O4 — CID 139597037

IUPACtert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate
SMILESCc1[nH]nc(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H25N3O4/c1-16-20(21(26-25-16)29-19-8-6-5-7-9-19)14-24-28-15-17-10-12-18(13-11-17)22(27)30-23(2,3)4/h5-14H,15H2,1-4H3,(H,25,26)
InChIKeySCRCMTSBUXKAFA-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.02
Rot. Bonds7

About tert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate

tert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate (PubChem CID 139597037) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate
PubChem CID139597037
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nametert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate
SMILESCc1[nH]nc(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H25N3O4/c1-16-20(21(26-25-16)29-19-8-6-5-7-9-19)14-24-28-15-17-10-12-18(13-11-17)22(27)30-23(2,3)4/h5-14H,15H2,1-4H3,(H,25,26)
InChIKeySCRCMTSBUXKAFA-UHFFFAOYSA-N
XLogP5.02
TPSA85.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
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-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
The IUPAC name of tert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate (CID 139597037) is tert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate is Cc1[nH]nc(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
The InChIKey is SCRCMTSBUXKAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-16-20(21(26-25-16)29-19-8-6-5-7-9-19)14-24-28-15-17-10-12-18(13-11-17)22(27)30-23(2,3)4/h5-14H,15H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
tert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate has a molecular weight of 407.47 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(5-methyl-3-phenoxy-1H-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 139597037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).