1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine

C13H20F3N5O2 — CID 133486911

IUPAC1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCC2CCN(CC(F)(F)F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20F3N5O2/c1-9-11(21(22)23)12(19(2)18-9)17-7-10-3-5-20(6-4-10)8-13(14,15)16/h10,17H,3-8H2,1-2H3
InChIKeyGCXKUZJYOANXLJ-UHFFFAOYSA-N
MW335.33 g/mol
LogP2.32
Rot. Bonds5

About 1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine

1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine (PubChem CID 133486911) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine
PubChem CID133486911
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC Name1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCC2CCN(CC(F)(F)F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20F3N5O2/c1-9-11(21(22)23)12(19(2)18-9)17-7-10-3-5-20(6-4-10)8-13(14,15)16/h10,17H,3-8H2,1-2H3
InChIKeyGCXKUZJYOANXLJ-UHFFFAOYSA-N
XLogP2.32
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine (CID 133486911) is 1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine is Cc1nn(C)c(NCC2CCN(CC(F)(F)F)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine?
The InChIKey is GCXKUZJYOANXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2/c1-9-11(21(22)23)12(19(2)18-9)17-7-10-3-5-20(6-4-10)8-13(14,15)16/h10,17H,3-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine has a molecular weight of 335.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazol-5-amine is sourced from PubChem (CID 133486911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).