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

C26H26F3N3O4 — CID 118736172

IUPACethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H26F3N3O4/c1-2-35-24(33)22-16-23(32(31-22)20-13-11-18(12-14-20)26(27,28)29)17-7-6-10-21(15-17)36-25(34)30-19-8-4-3-5-9-19/h6-7,10-16,19H,2-5,8-9H2,1H3,(H,30,34)
InChIKeyAXZFIFZPVYFWDW-UHFFFAOYSA-N
MW501.51 g/mol
LogP6.16
Rot. Bonds6

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

ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 118736172) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID118736172
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Nameethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H26F3N3O4/c1-2-35-24(33)22-16-23(32(31-22)20-13-11-18(12-14-20)26(27,28)29)17-7-6-10-21(15-17)36-25(34)30-19-8-4-3-5-9-19/h6-7,10-16,19H,2-5,8-9H2,1H3,(H,30,34)
InChIKeyAXZFIFZPVYFWDW-UHFFFAOYSA-N
XLogP6.16
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 56.16
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-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 118736172) is ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is AXZFIFZPVYFWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-2-35-24(33)22-16-23(32(31-22)20-13-11-18(12-14-20)26(27,28)29)17-7-6-10-21(15-17)36-25(34)30-19-8-4-3-5-9-19/h6-7,10-16,19H,2-5,8-9H2,1H3,(H,30,34).
What are the key properties of ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
ethyl 5-[3-(cyclohexylcarbamoyloxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 501.51 g/mol, XLogP of 6.16, 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-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 118736172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).