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

C25H26ClN3O4 — CID 118736192

IUPACethyl 1-(4-chlorophenyl)-3-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O4/c1-2-32-24(30)23-16-22(28-29(23)20-13-11-18(26)12-14-20)17-7-6-10-21(15-17)33-25(31)27-19-8-4-3-5-9-19/h6-7,10-16,19H,2-5,8-9H2,1H3,(H,27,31)
InChIKeyULNAIADIIBQVQR-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.79
Rot. Bonds6

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

ethyl 1-(4-chlorophenyl)-3-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate (PubChem CID 118736192) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-3-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-3-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate
PubChem CID118736192
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Nameethyl 1-(4-chlorophenyl)-3-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN3O4/c1-2-32-24(30)23-16-22(28-29(23)20-13-11-18(26)12-14-20)17-7-6-10-21(15-17)33-25(31)27-19-8-4-3-5-9-19/h6-7,10-16,19H,2-5,8-9H2,1H3,(H,27,31)
InChIKeyULNAIADIIBQVQR-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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Related Compounds

[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 71698176
1-(3,4-Dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid
CID 118735624
1-(3,4-Dichlorophenyl)-5-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 118735626
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 118736025
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-ethylpyrazole-3-carboxylate
CID 118736026
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
CID 118736027
Ethyl 1-(4-chlorophenyl)-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate
CID 118736028
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 118736029
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-methylphenyl)pyrazole-3-carboxylate
CID 118736030
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 118736172
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 118736173
Ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 118736174

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-3-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-3-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate (CID 118736192) is ethyl 1-(4-chlorophenyl)-3-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-3-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-3-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-3-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate?
The InChIKey is ULNAIADIIBQVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-2-32-24(30)23-16-22(28-29(23)20-13-11-18(26)12-14-20)17-7-6-10-21(15-17)33-25(31)27-19-8-4-3-5-9-19/h6-7,10-16,19H,2-5,8-9H2,1H3,(H,27,31).
What are the key properties of ethyl 1-(4-chlorophenyl)-3-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate?
ethyl 1-(4-chlorophenyl)-3-[3-(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-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 118736192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).