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

C10H16F3N5O — CID 103370116

IUPAC2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCc1nn(C)cc1CNCC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C10H16F3N5O/c1-6-7(5-18(2)16-6)3-15-4-8(9(14)17-19)10(11,12)13/h5,8,15,19H,3-4H2,1-2H3,(H2,14,17)
InChIKeyYBUPTTCIKVHBGS-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.74
Rot. Bonds5

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

2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103370116) has the molecular formula C10H16F3N5O and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103370116
Molecular FormulaC10H16F3N5O
Molecular Weight279.27 g/mol
Exact Mass279.13
IUPAC Name2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCc1nn(C)cc1CNCC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C10H16F3N5O/c1-6-7(5-18(2)16-6)3-15-4-8(9(14)17-19)10(11,12)13/h5,8,15,19H,3-4H2,1-2H3,(H2,14,17)
InChIKeyYBUPTTCIKVHBGS-UHFFFAOYSA-N
XLogP0.74
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.74
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-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103370116) is 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is Cc1nn(C)cc1CNCC(/C(N)=N/O)C(F)(F)F.
What is the InChIKey of 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is YBUPTTCIKVHBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5O/c1-6-7(5-18(2)16-6)3-15-4-8(9(14)17-19)10(11,12)13/h5,8,15,19H,3-4H2,1-2H3,(H2,14,17).
What are the key properties of 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 279.27 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103370116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).