[3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate

C33H29N3O2 — CID 25250622

IUPAC[3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)c2)cc1
InChIInChI=1S/C33H29N3O2/c1-33(2,3)27-19-17-26(18-20-27)32(37)38-29-16-10-11-24(21-29)23-34-31-22-30(25-12-6-4-7-13-25)35-36(31)28-14-8-5-9-15-28/h4-23H,1-3H3/b34-23+
InChIKeyRWVSPBNBARXAKM-PPFNPFNJSA-N
MW499.61 g/mol
LogP7.81
Rot. Bonds6

About [3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate

[3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate (PubChem CID 25250622) has the molecular formula C33H29N3O2 and a molecular weight of 499.61 g/mol. Its IUPAC name is [3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate
PubChem CID25250622
Molecular FormulaC33H29N3O2
Molecular Weight499.61 g/mol
Exact Mass499.23
IUPAC Name[3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)c2)cc1
InChIInChI=1S/C33H29N3O2/c1-33(2,3)27-19-17-26(18-20-27)32(37)38-29-16-10-11-24(21-29)23-34-31-22-30(25-12-6-4-7-13-25)35-36(31)28-14-8-5-9-15-28/h4-23H,1-3H3/b34-23+
InChIKeyRWVSPBNBARXAKM-PPFNPFNJSA-N
XLogP7.81
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate?
The IUPAC name of [3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate (CID 25250622) is [3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2cccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)c2)cc1.
What is the InChIKey of [3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate?
The InChIKey is RWVSPBNBARXAKM-PPFNPFNJSA-N. The full InChI is InChI=1S/C33H29N3O2/c1-33(2,3)27-19-17-26(18-20-27)32(37)38-29-16-10-11-24(21-29)23-34-31-22-30(25-12-6-4-7-13-25)35-36(31)28-14-8-5-9-15-28/h4-23H,1-3H3/b34-23+.
What are the key properties of [3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate?
[3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate has a molecular weight of 499.61 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 25250622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).