N'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C9H15F3N4O — CID 114256044

IUPACN'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCOc1cc(NCCNCC(F)(F)F)nn1C
InChIInChI=1S/C9H15F3N4O/c1-16-8(17-2)5-7(15-16)14-4-3-13-6-9(10,11)12/h5,13H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyILGRVFNBSWRTKG-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.99
Rot. Bonds6

About N'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 114256044) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is N'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID114256044
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC NameN'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCOc1cc(NCCNCC(F)(F)F)nn1C
InChIInChI=1S/C9H15F3N4O/c1-16-8(17-2)5-7(15-16)14-4-3-13-6-9(10,11)12/h5,13H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyILGRVFNBSWRTKG-UHFFFAOYSA-N
XLogP0.99
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 114256044) is N'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is COc1cc(NCCNCC(F)(F)F)nn1C.
What is the InChIKey of N'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is ILGRVFNBSWRTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-16-8(17-2)5-7(15-16)14-4-3-13-6-9(10,11)12/h5,13H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of N'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 252.24 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-methoxy-1-methylpyrazol-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 114256044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).