N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide

C9H13F3N4O — CID 66509602

IUPACN'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide
SMILESCc1cc(C(F)(F)F)nn1C(C)C/C(N)=N\O
InChIInChI=1S/C9H13F3N4O/c1-5-3-7(9(10,11)12)14-16(5)6(2)4-8(13)15-17/h3,6,17H,4H2,1-2H3,(H2,13,15)
InChIKeyCKMVSSGYZPFFKC-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.91
Rot. Bonds3

About N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide

N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide (PubChem CID 66509602) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide
PubChem CID66509602
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC NameN'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide
SMILESCc1cc(C(F)(F)F)nn1C(C)C/C(N)=N\O
InChIInChI=1S/C9H13F3N4O/c1-5-3-7(9(10,11)12)14-16(5)6(2)4-8(13)15-17/h3,6,17H,4H2,1-2H3,(H2,13,15)
InChIKeyCKMVSSGYZPFFKC-UHFFFAOYSA-N
XLogP1.91
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide?
The IUPAC name of N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide (CID 66509602) is N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide is Cc1cc(C(F)(F)F)nn1C(C)C/C(N)=N\O.
What is the InChIKey of N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide?
The InChIKey is CKMVSSGYZPFFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-5-3-7(9(10,11)12)14-16(5)6(2)4-8(13)15-17/h3,6,17H,4H2,1-2H3,(H2,13,15).
What are the key properties of N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide?
N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide has a molecular weight of 250.22 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide is sourced from PubChem (CID 66509602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).