ethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate

C26H26N4O3 — CID 137346349

IUPACethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1ccc(O)cc1)/C2=N/C1CCCCC1
InChIInChI=1S/C26H26N4O3/c1-2-33-26(32)21-22(17-9-5-3-6-10-17)29-30-24(21)28-23(18-13-15-20(31)16-14-18)25(30)27-19-11-7-4-8-12-19/h3,5-6,9-10,13-16,19,31H,2,4,7-8,11-12H2,1H3/b27-25-
InChIKeyPVHWMGZXQYPJQG-RFBIWTDZSA-N
MW442.52 g/mol
LogP5.15
Rot. Bonds5

About ethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate

ethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 137346349) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID137346349
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Nameethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1ccc(O)cc1)/C2=N/C1CCCCC1
InChIInChI=1S/C26H26N4O3/c1-2-33-26(32)21-22(17-9-5-3-6-10-17)29-30-24(21)28-23(18-13-15-20(31)16-14-18)25(30)27-19-11-7-4-8-12-19/h3,5-6,9-10,13-16,19,31H,2,4,7-8,11-12H2,1H3/b27-25-
InChIKeyPVHWMGZXQYPJQG-RFBIWTDZSA-N
XLogP5.15
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of ethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate (CID 137346349) is ethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for ethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for ethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1ccc(O)cc1)/C2=N/C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is PVHWMGZXQYPJQG-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-2-33-26(32)21-22(17-9-5-3-6-10-17)29-30-24(21)28-23(18-13-15-20(31)16-14-18)25(30)27-19-11-7-4-8-12-19/h3,5-6,9-10,13-16,19,31H,2,4,7-8,11-12H2,1H3/b27-25-.
What are the key properties of ethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
ethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexylimino-2-(4-hydroxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 137346349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).