N'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide

C8H11F3N4O2 — CID 76952018

IUPACN'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide
SMILESCc1nn(C)c(OCC(F)(F)F)c1C(N)=NO
InChIInChI=1S/C8H11F3N4O2/c1-4-5(6(12)14-16)7(15(2)13-4)17-3-8(9,10)11/h16H,3H2,1-2H3,(H2,12,14)
InChIKeyRXDMLYUOJCJBCT-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.76
Rot. Bonds3

About N'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide

N'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide (PubChem CID 76952018) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is N'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide
PubChem CID76952018
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC NameN'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide
SMILESCc1nn(C)c(OCC(F)(F)F)c1C(N)=NO
InChIInChI=1S/C8H11F3N4O2/c1-4-5(6(12)14-16)7(15(2)13-4)17-3-8(9,10)11/h16H,3H2,1-2H3,(H2,12,14)
InChIKeyRXDMLYUOJCJBCT-UHFFFAOYSA-N
XLogP0.76
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.76
H-Bond Donors ≤ 52
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 N'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide?
The IUPAC name of N'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide (CID 76952018) is N'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide is Cc1nn(C)c(OCC(F)(F)F)c1C(N)=NO.
What is the InChIKey of N'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide?
The InChIKey is RXDMLYUOJCJBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-4-5(6(12)14-16)7(15(2)13-4)17-3-8(9,10)11/h16H,3H2,1-2H3,(H2,12,14).
What are the key properties of N'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide?
N'-hydroxy-1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide has a molecular weight of 252.20 g/mol, XLogP of 0.76, 3 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-(2,2,2-trifluoroethoxy)pyrazole-4-carboximidamide is sourced from PubChem (CID 76952018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).