ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate

C25H25Cl2N3O4 — CID 118736174

IUPACethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C25H25Cl2N3O4/c1-2-33-24(31)21-15-23(30(29-21)22-12-11-17(26)14-20(22)27)16-7-6-10-19(13-16)34-25(32)28-18-8-4-3-5-9-18/h6-7,10-15,18H,2-5,8-9H2,1H3,(H,28,32)
InChIKeyNPBUHWIEBGWNBG-UHFFFAOYSA-N
MW502.40 g/mol
LogP6.44
Rot. Bonds6

About ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate

ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate (PubChem CID 118736174) has the molecular formula C25H25Cl2N3O4 and a molecular weight of 502.40 g/mol. Its IUPAC name is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
PubChem CID118736174
Molecular FormulaC25H25Cl2N3O4
Molecular Weight502.40 g/mol
Exact Mass501.12
IUPAC Nameethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C25H25Cl2N3O4/c1-2-33-24(31)21-15-23(30(29-21)22-12-11-17(26)14-20(22)27)16-7-6-10-19(13-16)34-25(32)28-18-8-4-3-5-9-18/h6-7,10-15,18H,2-5,8-9H2,1H3,(H,28,32)
InChIKeyNPBUHWIEBGWNBG-UHFFFAOYSA-N
XLogP6.44
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 56.44
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-(2,4-dichlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate (CID 118736174) is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate?
The InChIKey is NPBUHWIEBGWNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4/c1-2-33-24(31)21-15-23(30(29-21)22-12-11-17(26)14-20(22)27)16-7-6-10-19(13-16)34-25(32)28-18-8-4-3-5-9-18/h6-7,10-15,18H,2-5,8-9H2,1H3,(H,28,32).
What are the key properties of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate?
ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate has a molecular weight of 502.40 g/mol, XLogP of 6.44, 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-(2,4-dichlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 118736174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).