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

C26H29N3O5 — CID 118736029

IUPACethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C26H29N3O5/c1-3-33-25(30)23-17-24(29(28-23)20-12-14-21(32-2)15-13-20)18-8-7-11-22(16-18)34-26(31)27-19-9-5-4-6-10-19/h7-8,11-17,19H,3-6,9-10H2,1-2H3,(H,27,31)
InChIKeyXKBBLPZNCCDMCS-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.15
Rot. Bonds7

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

ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 118736029) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
PubChem CID118736029
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nameethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C26H29N3O5/c1-3-33-25(30)23-17-24(29(28-23)20-12-14-21(32-2)15-13-20)18-8-7-11-22(16-18)34-26(31)27-19-9-5-4-6-10-19/h7-8,11-17,19H,3-6,9-10H2,1-2H3,(H,27,31)
InChIKeyXKBBLPZNCCDMCS-UHFFFAOYSA-N
XLogP5.15
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate (CID 118736029) is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is XKBBLPZNCCDMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-3-33-25(30)23-17-24(29(28-23)20-12-14-21(32-2)15-13-20)18-8-7-11-22(16-18)34-26(31)27-19-9-5-4-6-10-19/h7-8,11-17,19H,3-6,9-10H2,1-2H3,(H,27,31).
What are the key properties of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 118736029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).