5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide

C8H11F3N4O — CID 118141453

IUPAC5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1cc(OC)n(CCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O/c1-16-6-4-5(7(12)13)14-15(6)3-2-8(9,10)11/h4H,2-3H2,1H3,(H3,12,13)
InChIKeyBMHWZKGFHDQTAD-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.13
Rot. Bonds4

About 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide

5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide (PubChem CID 118141453) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide.

Molecular Properties

Compound Name5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide
PubChem CID118141453
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1cc(OC)n(CCC(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O/c1-16-6-4-5(7(12)13)14-15(6)3-2-8(9,10)11/h4H,2-3H2,1H3,(H3,12,13)
InChIKeyBMHWZKGFHDQTAD-UHFFFAOYSA-N
XLogP1.13
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide?
The IUPAC name of 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide (CID 118141453) is 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide.
What is the SMILES notation for 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide?
The canonical SMILES for 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide is [H]/N=C(\N)c1cc(OC)n(CCC(F)(F)F)n1.
What is the InChIKey of 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide?
The InChIKey is BMHWZKGFHDQTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c1-16-6-4-5(7(12)13)14-15(6)3-2-8(9,10)11/h4H,2-3H2,1H3,(H3,12,13).
What are the key properties of 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide?
5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide has a molecular weight of 236.20 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide is sourced from PubChem (CID 118141453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).