ethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate

C24H24N4O2S — CID 137346312

IUPACethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1cccs1)/C2=N/C1CCCCC1
InChIInChI=1S/C24H24N4O2S/c1-2-30-24(29)19-20(16-10-5-3-6-11-16)27-28-22(19)26-21(18-14-9-15-31-18)23(28)25-17-12-7-4-8-13-17/h3,5-6,9-11,14-15,17H,2,4,7-8,12-13H2,1H3/b25-23-
InChIKeyJFWZXVLSQYKHTO-BZZOAKBMSA-N
MW432.55 g/mol
LogP5.50
Rot. Bonds5

About ethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate

ethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate (PubChem CID 137346312) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is ethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate
PubChem CID137346312
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Nameethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1cccs1)/C2=N/C1CCCCC1
InChIInChI=1S/C24H24N4O2S/c1-2-30-24(29)19-20(16-10-5-3-6-11-16)27-28-22(19)26-21(18-14-9-15-31-18)23(28)25-17-12-7-4-8-13-17/h3,5-6,9-11,14-15,17H,2,4,7-8,12-13H2,1H3/b25-23-
InChIKeyJFWZXVLSQYKHTO-BZZOAKBMSA-N
XLogP5.50
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.50
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-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate?
The IUPAC name of ethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate (CID 137346312) is ethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate.
What is the SMILES notation for ethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate?
The canonical SMILES for ethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn2c1N=C(c1cccs1)/C2=N/C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate?
The InChIKey is JFWZXVLSQYKHTO-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-2-30-24(29)19-20(16-10-5-3-6-11-16)27-28-22(19)26-21(18-14-9-15-31-18)23(28)25-17-12-7-4-8-13-17/h3,5-6,9-11,14-15,17H,2,4,7-8,12-13H2,1H3/b25-23-.
What are the key properties of ethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate?
ethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexylimino-6-phenyl-2-thiophen-2-ylimidazo[2,1-e]pyrazole-7-carboxylate is sourced from PubChem (CID 137346312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).