2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C11H18F3N5O — CID 103370115

IUPAC2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCc1nn(C)cc1CNCC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C11H18F3N5O/c1-3-9-7(6-19(2)17-9)4-16-5-8(10(15)18-20)11(12,13)14/h6,8,16,20H,3-5H2,1-2H3,(H2,15,18)
InChIKeyPSKGKKHMHUQWTI-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.00
Rot. Bonds6

About 2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103370115) has the molecular formula C11H18F3N5O and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103370115
Molecular FormulaC11H18F3N5O
Molecular Weight293.29 g/mol
Exact Mass293.15
IUPAC Name2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCc1nn(C)cc1CNCC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C11H18F3N5O/c1-3-9-7(6-19(2)17-9)4-16-5-8(10(15)18-20)11(12,13)14/h6,8,16,20H,3-5H2,1-2H3,(H2,15,18)
InChIKeyPSKGKKHMHUQWTI-UHFFFAOYSA-N
XLogP1.00
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103370115) is 2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCc1nn(C)cc1CNCC(/C(N)=N/O)C(F)(F)F.
What is the InChIKey of 2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is PSKGKKHMHUQWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5O/c1-3-9-7(6-19(2)17-9)4-16-5-8(10(15)18-20)11(12,13)14/h6,8,16,20H,3-5H2,1-2H3,(H2,15,18).
What are the key properties of 2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 293.29 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103370115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).