1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine

C11H17F2N3O — CID 75393028

IUPAC1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine
SMILESFC(F)Cn1cc(NCC2CCOCC2)cn1
InChIInChI=1S/C11H17F2N3O/c12-11(13)8-16-7-10(6-15-16)14-5-9-1-3-17-4-2-9/h6-7,9,11,14H,1-5,8H2
InChIKeyWRHDBZUFVQUDJY-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.99
Rot. Bonds5

About 1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine

1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine (PubChem CID 75393028) has the molecular formula C11H17F2N3O and a molecular weight of 245.27 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine
PubChem CID75393028
Molecular FormulaC11H17F2N3O
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine
SMILESFC(F)Cn1cc(NCC2CCOCC2)cn1
InChIInChI=1S/C11H17F2N3O/c12-11(13)8-16-7-10(6-15-16)14-5-9-1-3-17-4-2-9/h6-7,9,11,14H,1-5,8H2
InChIKeyWRHDBZUFVQUDJY-UHFFFAOYSA-N
XLogP1.99
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine?
The IUPAC name of 1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine (CID 75393028) is 1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine is FC(F)Cn1cc(NCC2CCOCC2)cn1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine?
The InChIKey is WRHDBZUFVQUDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O/c12-11(13)8-16-7-10(6-15-16)14-5-9-1-3-17-4-2-9/h6-7,9,11,14H,1-5,8H2.
What are the key properties of 1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine?
1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine has a molecular weight of 245.27 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-(oxan-4-ylmethyl)pyrazol-4-amine is sourced from PubChem (CID 75393028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).