N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide

C13H20F2N4O2 — CID 154737340

IUPACN-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide
SMILESCCn1nc(C)c(NC(=O)N2CCOCC(F)(F)C2)c1C
InChIInChI=1S/C13H20F2N4O2/c1-4-19-10(3)11(9(2)17-19)16-12(20)18-5-6-21-8-13(14,15)7-18/h4-8H2,1-3H3,(H,16,20)
InChIKeyFYSKRBKRZPOYQM-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.02
Rot. Bonds2

About N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide

N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide (PubChem CID 154737340) has the molecular formula C13H20F2N4O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide
PubChem CID154737340
Molecular FormulaC13H20F2N4O2
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC NameN-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide
SMILESCCn1nc(C)c(NC(=O)N2CCOCC(F)(F)C2)c1C
InChIInChI=1S/C13H20F2N4O2/c1-4-19-10(3)11(9(2)17-19)16-12(20)18-5-6-21-8-13(14,15)7-18/h4-8H2,1-3H3,(H,16,20)
InChIKeyFYSKRBKRZPOYQM-UHFFFAOYSA-N
XLogP2.02
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide (CID 154737340) is N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide is CCn1nc(C)c(NC(=O)N2CCOCC(F)(F)C2)c1C.
What is the InChIKey of N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide?
The InChIKey is FYSKRBKRZPOYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O2/c1-4-19-10(3)11(9(2)17-19)16-12(20)18-5-6-21-8-13(14,15)7-18/h4-8H2,1-3H3,(H,16,20).
What are the key properties of N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide?
N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-6,6-difluoro-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 154737340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).