N'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide

C10H15F3N4O2 — CID 82788081

IUPACN'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide
SMILESCc1nn(C)c(OCCCC(F)(F)F)c1C(N)=NO
InChIInChI=1S/C10H15F3N4O2/c1-6-7(8(14)16-18)9(17(2)15-6)19-5-3-4-10(11,12)13/h18H,3-5H2,1-2H3,(H2,14,16)
InChIKeyCBMRIAAGRLDLJX-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.54
Rot. Bonds5

About N'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide

N'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide (PubChem CID 82788081) has the molecular formula C10H15F3N4O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is N'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide
PubChem CID82788081
Molecular FormulaC10H15F3N4O2
Molecular Weight280.25 g/mol
Exact Mass280.11
IUPAC NameN'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide
SMILESCc1nn(C)c(OCCCC(F)(F)F)c1C(N)=NO
InChIInChI=1S/C10H15F3N4O2/c1-6-7(8(14)16-18)9(17(2)15-6)19-5-3-4-10(11,12)13/h18H,3-5H2,1-2H3,(H2,14,16)
InChIKeyCBMRIAAGRLDLJX-UHFFFAOYSA-N
XLogP1.54
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide?
The IUPAC name of N'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide (CID 82788081) is N'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide is Cc1nn(C)c(OCCCC(F)(F)F)c1C(N)=NO.
What is the InChIKey of N'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide?
The InChIKey is CBMRIAAGRLDLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2/c1-6-7(8(14)16-18)9(17(2)15-6)19-5-3-4-10(11,12)13/h18H,3-5H2,1-2H3,(H2,14,16).
What are the key properties of N'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide?
N'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide has a molecular weight of 280.25 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carboximidamide is sourced from PubChem (CID 82788081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).