1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide

C25H40FN3O3 — CID 70992848

IUPAC1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCC(C)COc1c(C(=O)NC(C)C2CC3CCC[C@@](O)(C3)C2)cnn1/C=C/C(C)(C)CF
InChIInChI=1S/C25H40FN3O3/c1-17(2)15-32-23-21(14-27-29(23)10-9-24(4,5)16-26)22(30)28-18(3)20-11-19-7-6-8-25(31,12-19)13-20/h9-10,14,17-20,31H,6-8,11-13,15-16H2,1-5H3,(H,28,30)/b10-9+/t18?,19?,20?,25-/m1/s1
InChIKeyIVNHWTOAFDEAGB-BMWRSAGCSA-N
MW449.61 g/mol
LogP4.83
Rot. Bonds9

About 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide

1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (PubChem CID 70992848) has the molecular formula C25H40FN3O3 and a molecular weight of 449.61 g/mol. Its IUPAC name is 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
PubChem CID70992848
Molecular FormulaC25H40FN3O3
Molecular Weight449.61 g/mol
Exact Mass449.31
IUPAC Name1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide
SMILESCC(C)COc1c(C(=O)NC(C)C2CC3CCC[C@@](O)(C3)C2)cnn1/C=C/C(C)(C)CF
InChIInChI=1S/C25H40FN3O3/c1-17(2)15-32-23-21(14-27-29(23)10-9-24(4,5)16-26)22(30)28-18(3)20-11-19-7-6-8-25(31,12-19)13-20/h9-10,14,17-20,31H,6-8,11-13,15-16H2,1-5H3,(H,28,30)/b10-9+/t18?,19?,20?,25-/m1/s1
InChIKeyIVNHWTOAFDEAGB-BMWRSAGCSA-N
XLogP4.83
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide (CID 70992848) is 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is CC(C)COc1c(C(=O)NC(C)C2CC3CCC[C@@](O)(C3)C2)cnn1/C=C/C(C)(C)CF.
What is the InChIKey of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
The InChIKey is IVNHWTOAFDEAGB-BMWRSAGCSA-N. The full InChI is InChI=1S/C25H40FN3O3/c1-17(2)15-32-23-21(14-27-29(23)10-9-24(4,5)16-26)22(30)28-18(3)20-11-19-7-6-8-25(31,12-19)13-20/h9-10,14,17-20,31H,6-8,11-13,15-16H2,1-5H3,(H,28,30)/b10-9+/t18?,19?,20?,25-/m1/s1.
What are the key properties of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide?
1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide has a molecular weight of 449.61 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-N-[1-[(1R)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]-5-(2-methylpropoxy)pyrazole-4-carboxamide is sourced from PubChem (CID 70992848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).