[4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone

C11H17F2N5O — CID 145428146

IUPAC[4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn(CC(F)F)cc2N)CC1
InChIInChI=1S/C11H17F2N5O/c1-16-2-4-17(5-3-16)11(19)10-8(14)6-18(15-10)7-9(12)13/h6,9H,2-5,7,14H2,1H3
InChIKeyXBKSZFMBQFXCGQ-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.12
Rot. Bonds3

About [4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone

[4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 145428146) has the molecular formula C11H17F2N5O and a molecular weight of 273.29 g/mol. Its IUPAC name is [4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID145428146
Molecular FormulaC11H17F2N5O
Molecular Weight273.29 g/mol
Exact Mass273.14
IUPAC Name[4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn(CC(F)F)cc2N)CC1
InChIInChI=1S/C11H17F2N5O/c1-16-2-4-17(5-3-16)11(19)10-8(14)6-18(15-10)7-9(12)13/h6,9H,2-5,7,14H2,1H3
InChIKeyXBKSZFMBQFXCGQ-UHFFFAOYSA-N
XLogP0.12
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 145428146) is [4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nn(CC(F)F)cc2N)CC1.
What is the InChIKey of [4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XBKSZFMBQFXCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N5O/c1-16-2-4-17(5-3-16)11(19)10-8(14)6-18(15-10)7-9(12)13/h6,9H,2-5,7,14H2,1H3.
What are the key properties of [4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 273.29 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-(2,2-difluoroethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 145428146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).