1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol

C10H16F2N4O — CID 89457336

IUPAC1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol
SMILESCn1ncc(N)c1N1CCC(O)CC(F)(F)C1
InChIInChI=1S/C10H16F2N4O/c1-15-9(8(13)5-14-15)16-3-2-7(17)4-10(11,12)6-16/h5,7,17H,2-4,6,13H2,1H3
InChIKeyGDEDLWBVIGOFDB-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.60
Rot. Bonds1

About 1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol

1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol (PubChem CID 89457336) has the molecular formula C10H16F2N4O and a molecular weight of 246.26 g/mol. Its IUPAC name is 1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol.

Molecular Properties

Compound Name1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol
PubChem CID89457336
Molecular FormulaC10H16F2N4O
Molecular Weight246.26 g/mol
Exact Mass246.13
IUPAC Name1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol
SMILESCn1ncc(N)c1N1CCC(O)CC(F)(F)C1
InChIInChI=1S/C10H16F2N4O/c1-15-9(8(13)5-14-15)16-3-2-7(17)4-10(11,12)6-16/h5,7,17H,2-4,6,13H2,1H3
InChIKeyGDEDLWBVIGOFDB-UHFFFAOYSA-N
XLogP0.60
TPSA67.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol?
The IUPAC name of 1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol (CID 89457336) is 1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol.
What is the SMILES notation for 1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol?
The canonical SMILES for 1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol is Cn1ncc(N)c1N1CCC(O)CC(F)(F)C1.
What is the InChIKey of 1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol?
The InChIKey is GDEDLWBVIGOFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N4O/c1-15-9(8(13)5-14-15)16-3-2-7(17)4-10(11,12)6-16/h5,7,17H,2-4,6,13H2,1H3.
What are the key properties of 1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol?
1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol has a molecular weight of 246.26 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1-methylpyrazol-5-yl)-6,6-difluoroazepan-4-ol is sourced from PubChem (CID 89457336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).