ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate

C28H25F2N3O3 — CID 46091234

IUPACethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(CC)cc2)n(-c2ccc(C(=O)NCc3cc(F)cc(F)c3)cc2)n1
InChIInChI=1S/C28H25F2N3O3/c1-3-18-5-7-20(8-6-18)26-16-25(28(35)36-4-2)32-33(26)24-11-9-21(10-12-24)27(34)31-17-19-13-22(29)15-23(30)14-19/h5-16H,3-4,17H2,1-2H3,(H,31,34)
InChIKeyDMGWBFJCDSDRCM-UHFFFAOYSA-N
MW489.52 g/mol
LogP5.49
Rot. Bonds8

About ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate

ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate (PubChem CID 46091234) has the molecular formula C28H25F2N3O3 and a molecular weight of 489.52 g/mol. Its IUPAC name is ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate
PubChem CID46091234
Molecular FormulaC28H25F2N3O3
Molecular Weight489.52 g/mol
Exact Mass489.19
IUPAC Nameethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(CC)cc2)n(-c2ccc(C(=O)NCc3cc(F)cc(F)c3)cc2)n1
InChIInChI=1S/C28H25F2N3O3/c1-3-18-5-7-20(8-6-18)26-16-25(28(35)36-4-2)32-33(26)24-11-9-21(10-12-24)27(34)31-17-19-13-22(29)15-23(30)14-19/h5-16H,3-4,17H2,1-2H3,(H,31,34)
InChIKeyDMGWBFJCDSDRCM-UHFFFAOYSA-N
XLogP5.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate (CID 46091234) is ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(CC)cc2)n(-c2ccc(C(=O)NCc3cc(F)cc(F)c3)cc2)n1.
What is the InChIKey of ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate?
The InChIKey is DMGWBFJCDSDRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O3/c1-3-18-5-7-20(8-6-18)26-16-25(28(35)36-4-2)32-33(26)24-11-9-21(10-12-24)27(34)31-17-19-13-22(29)15-23(30)14-19/h5-16H,3-4,17H2,1-2H3,(H,31,34).
What are the key properties of ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate?
ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate has a molecular weight of 489.52 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46091234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).