ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate

C18H19F2N3O3 — CID 139972611

IUPACethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(C)=O)c2)nn1CCC=C(F)F
InChIInChI=1S/C18H19F2N3O3/c1-3-26-18(25)16-11-15(22-23(16)9-5-8-17(19)20)13-6-4-7-14(10-13)21-12(2)24/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,21,24)
InChIKeyGNBUDGWDMVRJAC-UHFFFAOYSA-N
MW363.36 g/mol
LogP3.86
Rot. Bonds7

About ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate

ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate (PubChem CID 139972611) has the molecular formula C18H19F2N3O3 and a molecular weight of 363.36 g/mol. Its IUPAC name is ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate
PubChem CID139972611
Molecular FormulaC18H19F2N3O3
Molecular Weight363.36 g/mol
Exact Mass363.14
IUPAC Nameethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(C)=O)c2)nn1CCC=C(F)F
InChIInChI=1S/C18H19F2N3O3/c1-3-26-18(25)16-11-15(22-23(16)9-5-8-17(19)20)13-6-4-7-14(10-13)21-12(2)24/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,21,24)
InChIKeyGNBUDGWDMVRJAC-UHFFFAOYSA-N
XLogP3.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate (CID 139972611) is ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(C)=O)c2)nn1CCC=C(F)F.
What is the InChIKey of ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate?
The InChIKey is GNBUDGWDMVRJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3/c1-3-26-18(25)16-11-15(22-23(16)9-5-8-17(19)20)13-6-4-7-14(10-13)21-12(2)24/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,21,24).
What are the key properties of ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate?
ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate has a molecular weight of 363.36 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate is sourced from PubChem (CID 139972611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).