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

C26H29N3O5 — CID 118736193

IUPACethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C26H29N3O5/c1-3-33-25(30)24-17-23(28-29(24)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)
InChIKeyKRFJUCACILOBNA-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.15
Rot. Bonds7

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

ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate (PubChem CID 118736193) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate
PubChem CID118736193
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nameethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1-c1ccc(OC)cc1
InChIInChI=1S/C26H29N3O5/c1-3-33-25(30)24-17-23(28-29(24)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)
InChIKeyKRFJUCACILOBNA-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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Related Compounds

ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate
CID 118736191
N-cyclohexyl-1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 4266674
[3-(1,3-oxazol-4-yl)phenyl] N-cyclohexylcarbamate
CID 69173921
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 4318114
ethyl 1-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 42755460
ethyl 5-[4-(cyclohexylcarbamoyloxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 118736176
N-(2-methoxyethyl)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 3359659
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 4518419
[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N-cyclohexylcarbamate
CID 69174143
(3-phenylphenyl) N-cyclopentylcarbamate
CID 24881674
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-5-carboxamide
CID 4553947
3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide
CID 7397387

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate (CID 118736193) is ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate?
The InChIKey is KRFJUCACILOBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-3-33-25(30)24-17-23(28-29(24)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 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate?
ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-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 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 118736193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).