ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate

C21H27N3O4 — CID 118736026

IUPACethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(CC)n1
InChIInChI=1S/C21H27N3O4/c1-3-24-19(14-18(23-24)20(25)27-4-2)15-9-8-12-17(13-15)28-21(26)22-16-10-6-5-7-11-16/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,22,26)
InChIKeyKUEOZRJXPXGGPQ-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.17
Rot. Bonds6

About ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate

ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate (PubChem CID 118736026) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate
PubChem CID118736026
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nameethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(CC)n1
InChIInChI=1S/C21H27N3O4/c1-3-24-19(14-18(23-24)20(25)27-4-2)15-9-8-12-17(13-15)28-21(26)22-16-10-6-5-7-11-16/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,22,26)
InChIKeyKUEOZRJXPXGGPQ-UHFFFAOYSA-N
XLogP4.17
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate (CID 118736026) is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(CC)n1.
What is the InChIKey of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate?
The InChIKey is KUEOZRJXPXGGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-24-19(14-18(23-24)20(25)27-4-2)15-9-8-12-17(13-15)28-21(26)22-16-10-6-5-7-11-16/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,22,26).
What are the key properties of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate?
ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 118736026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).