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

C25H27N3O4 — CID 118736191

IUPACethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1-c1ccccc1
InChIInChI=1S/C25H27N3O4/c1-2-31-24(29)23-17-22(27-28(23)20-13-7-4-8-14-20)18-10-9-15-21(16-18)32-25(30)26-19-11-5-3-6-12-19/h4,7-10,13-17,19H,2-3,5-6,11-12H2,1H3,(H,26,30)
InChIKeyPRDVWVSICHPQRU-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.14
Rot. Bonds6

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

ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate (PubChem CID 118736191) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate
PubChem CID118736191
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Nameethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1-c1ccccc1
InChIInChI=1S/C25H27N3O4/c1-2-31-24(29)23-17-22(27-28(23)20-13-7-4-8-14-20)18-10-9-15-21(16-18)32-25(30)26-19-11-5-3-6-12-19/h4,7-10,13-17,19H,2-3,5-6,11-12H2,1H3,(H,26,30)
InChIKeyPRDVWVSICHPQRU-UHFFFAOYSA-N
XLogP5.14
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-5-carboxylate
CID 118736193
(3-phenylphenyl) N-cyclopentylcarbamate
CID 24881674
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211160
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211200
N-cyclohexyl-1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 4266674
[3-(1,3-oxazol-4-yl)phenyl] N-cyclohexylcarbamate
CID 69173921
ethyl 5-[4-(cyclohexylcarbamoyloxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 118736176
phenyl N-cyclooctylcarbamate
CID 60636968
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
N-(1-benzylpiperidin-4-yl)-3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 3882518
[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] N-cyclohexylcarbamate
CID 69174143
phenyl N-cyclopentylcarbamate
CID 12791466

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate (CID 118736191) is ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1-c1ccccc1.
What is the InChIKey of ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate?
The InChIKey is PRDVWVSICHPQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-2-31-24(29)23-17-22(27-28(23)20-13-7-4-8-14-20)18-10-9-15-21(16-18)32-25(30)26-19-11-5-3-6-12-19/h4,7-10,13-17,19H,2-3,5-6,11-12H2,1H3,(H,26,30).
What are the key properties of ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate?
ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 118736191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).