ethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate

C25H26N4O2 — CID 137346317

IUPACethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1ccc(C)cc1)/C2=N/C(C)(C)C
InChIInChI=1S/C25H26N4O2/c1-6-31-24(30)19-20(17-10-8-7-9-11-17)28-29-22(19)26-21(23(29)27-25(3,4)5)18-14-12-16(2)13-15-18/h7-15H,6H2,1-5H3/b27-23-
InChIKeyAWBTZMKSMHCUEN-VYIQYICTSA-N
MW414.51 g/mol
LogP5.21
Rot. Bonds4

About ethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate

ethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 137346317) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID137346317
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Nameethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1ccc(C)cc1)/C2=N/C(C)(C)C
InChIInChI=1S/C25H26N4O2/c1-6-31-24(30)19-20(17-10-8-7-9-11-17)28-29-22(19)26-21(23(29)27-25(3,4)5)18-14-12-16(2)13-15-18/h7-15H,6H2,1-5H3/b27-23-
InChIKeyAWBTZMKSMHCUEN-VYIQYICTSA-N
XLogP5.21
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
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 ethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of ethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate (CID 137346317) is ethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for ethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for ethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1ccc(C)cc1)/C2=N/C(C)(C)C.
What is the InChIKey of ethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is AWBTZMKSMHCUEN-VYIQYICTSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-6-31-24(30)19-20(17-10-8-7-9-11-17)28-29-22(19)26-21(23(29)27-25(3,4)5)18-14-12-16(2)13-15-18/h7-15H,6H2,1-5H3/b27-23-.
What are the key properties of ethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
ethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butylimino-2-(4-methylphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 137346317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).