ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate

C40H34IN7O4 — CID 162257640

IUPACethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C#N)cc2)n(-c2ccc(I)cc2)n1.CCOC(=O)c1cc(-c2ccc(C#N)cc2)n(-c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C21H20N4O2.C19H14IN3O2/c1-4-27-21(26)19-13-20(16-7-5-15(14-22)6-8-16)25(23-19)18-11-9-17(10-12-18)24(2)3;1-2-25-19(24)17-11-18(14-5-3-13(12-21)4-6-14)23(22-17)16-9-7-15(20)8-10-16/h5-13H,4H2,1-3H3;3-11H,2H2,1H3
InChIKeyZYUPYQAOTUKCCW-UHFFFAOYSA-N
MW803.66 g/mol
LogP7.85
Rot. Bonds9

About ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate

ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate (PubChem CID 162257640) has the molecular formula C40H34IN7O4 and a molecular weight of 803.66 g/mol. Its IUPAC name is ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate
PubChem CID162257640
Molecular FormulaC40H34IN7O4
Molecular Weight803.66 g/mol
Exact Mass803.17
IUPAC Nameethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C#N)cc2)n(-c2ccc(I)cc2)n1.CCOC(=O)c1cc(-c2ccc(C#N)cc2)n(-c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C21H20N4O2.C19H14IN3O2/c1-4-27-21(26)19-13-20(16-7-5-15(14-22)6-8-16)25(23-19)18-11-9-17(10-12-18)24(2)3;1-2-25-19(24)17-11-18(14-5-3-13(12-21)4-6-14)23(22-17)16-9-7-15(20)8-10-16/h5-13H,4H2,1-3H3;3-11H,2H2,1H3
InChIKeyZYUPYQAOTUKCCW-UHFFFAOYSA-N
XLogP7.85
TPSA139.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.66
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate (CID 162257640) is ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C#N)cc2)n(-c2ccc(I)cc2)n1.CCOC(=O)c1cc(-c2ccc(C#N)cc2)n(-c2ccc(N(C)C)cc2)n1.
What is the InChIKey of ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate?
The InChIKey is ZYUPYQAOTUKCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2.C19H14IN3O2/c1-4-27-21(26)19-13-20(16-7-5-15(14-22)6-8-16)25(23-19)18-11-9-17(10-12-18)24(2)3;1-2-25-19(24)17-11-18(14-5-3-13(12-21)4-6-14)23(22-17)16-9-7-15(20)8-10-16/h5-13H,4H2,1-3H3;3-11H,2H2,1H3.
What are the key properties of ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate?
ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate has a molecular weight of 803.66 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 162257640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).