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

C27H28N4O3 — CID 137346370

IUPACethyl 3-cyclohexylimino-2-(4-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1ccc(OC)cc1)/C2=N/C1CCCCC1
InChIInChI=1S/C27H28N4O3/c1-3-34-27(32)22-23(18-10-6-4-7-11-18)30-31-25(22)29-24(19-14-16-21(33-2)17-15-19)26(31)28-20-12-8-5-9-13-20/h4,6-7,10-11,14-17,20H,3,5,8-9,12-13H2,1-2H3/b28-26-
InChIKeyMLHYRDURRLIAEC-SGEDCAFJSA-N
MW456.55 g/mol
LogP5.45
Rot. Bonds6

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

ethyl 3-cyclohexylimino-2-(4-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 137346370) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is ethyl 3-cyclohexylimino-2-(4-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclohexylimino-2-(4-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID137346370
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Nameethyl 3-cyclohexylimino-2-(4-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1ccc(OC)cc1)/C2=N/C1CCCCC1
InChIInChI=1S/C27H28N4O3/c1-3-34-27(32)22-23(18-10-6-4-7-11-18)30-31-25(22)29-24(19-14-16-21(33-2)17-15-19)26(31)28-20-12-8-5-9-13-20/h4,6-7,10-11,14-17,20H,3,5,8-9,12-13H2,1-2H3/b28-26-
InChIKeyMLHYRDURRLIAEC-SGEDCAFJSA-N
XLogP5.45
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.45
H-Bond Donors ≤ 50
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-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of ethyl 3-cyclohexylimino-2-(4-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate (CID 137346370) is ethyl 3-cyclohexylimino-2-(4-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for ethyl 3-cyclohexylimino-2-(4-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for ethyl 3-cyclohexylimino-2-(4-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1ccc(OC)cc1)/C2=N/C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexylimino-2-(4-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is MLHYRDURRLIAEC-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-3-34-27(32)22-23(18-10-6-4-7-11-18)30-31-25(22)29-24(19-14-16-21(33-2)17-15-19)26(31)28-20-12-8-5-9-13-20/h4,6-7,10-11,14-17,20H,3,5,8-9,12-13H2,1-2H3/b28-26-.
What are the key properties of ethyl 3-cyclohexylimino-2-(4-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate?
ethyl 3-cyclohexylimino-2-(4-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexylimino-2-(4-methoxyphenyl)-6-phenylimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 137346370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).