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

C9H13F3N4O2 — CID 77120135

IUPACN'-hydroxy-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide
SMILESCc1nn(C)c(OC(C)C(F)(F)F)c1C(N)=NO
InChIInChI=1S/C9H13F3N4O2/c1-4-6(7(13)15-17)8(16(3)14-4)18-5(2)9(10,11)12/h5,17H,1-3H3,(H2,13,15)
InChIKeyFWRXHUPHAMVNRR-UHFFFAOYSA-N
MW266.22 g/mol
LogP1.15
Rot. Bonds3

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

N'-hydroxy-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide (PubChem CID 77120135) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is N'-hydroxy-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide
PubChem CID77120135
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC NameN'-hydroxy-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide
SMILESCc1nn(C)c(OC(C)C(F)(F)F)c1C(N)=NO
InChIInChI=1S/C9H13F3N4O2/c1-4-6(7(13)15-17)8(16(3)14-4)18-5(2)9(10,11)12/h5,17H,1-3H3,(H2,13,15)
InChIKeyFWRXHUPHAMVNRR-UHFFFAOYSA-N
XLogP1.15
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 51.15
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-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide?
The IUPAC name of N'-hydroxy-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide (CID 77120135) is N'-hydroxy-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide is Cc1nn(C)c(OC(C)C(F)(F)F)c1C(N)=NO.
What is the InChIKey of N'-hydroxy-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide?
The InChIKey is FWRXHUPHAMVNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-4-6(7(13)15-17)8(16(3)14-4)18-5(2)9(10,11)12/h5,17H,1-3H3,(H2,13,15).
What are the key properties of N'-hydroxy-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide?
N'-hydroxy-1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide has a molecular weight of 266.22 g/mol, XLogP of 1.15, 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-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carboximidamide is sourced from PubChem (CID 77120135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).