ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate

C25H26ClN3O4 — CID 118736197

IUPACethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O4/c1-2-32-24(30)23-16-22(28-29(23)20-12-10-18(26)11-13-20)17-8-14-21(15-9-17)33-25(31)27-19-6-4-3-5-7-19/h8-16,19H,2-7H2,1H3,(H,27,31)
InChIKeyVXIQEYGUQNASTJ-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.79
Rot. Bonds6

About ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate

ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate (PubChem CID 118736197) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate
PubChem CID118736197
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Nameethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O4/c1-2-32-24(30)23-16-22(28-29(23)20-12-10-18(26)11-13-20)17-8-14-21(15-9-17)33-25(31)27-19-6-4-3-5-7-19/h8-16,19H,2-7H2,1H3,(H,27,31)
InChIKeyVXIQEYGUQNASTJ-UHFFFAOYSA-N
XLogP5.79
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate (CID 118736197) is ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate?
The InChIKey is VXIQEYGUQNASTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-2-32-24(30)23-16-22(28-29(23)20-12-10-18(26)11-13-20)17-8-14-21(15-9-17)33-25(31)27-19-6-4-3-5-7-19/h8-16,19H,2-7H2,1H3,(H,27,31).
What are the key properties of ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate?
ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate has a molecular weight of 467.95 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 118736197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).