5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride

C9H10ClF7N4O — CID 118141460

IUPAC5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(OC(F)F)n(CCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C9H9F7N4O.ClH/c10-7(11)21-5-3-4(6(17)18)19-20(5)2-1-8(12,13)9(14,15)16;/h3,7H,1-2H2,(H3,17,18);1H
InChIKeyJGYRNULXVYQJBM-UHFFFAOYSA-N
MW358.65 g/mol
LogP2.78
Rot. Bonds6

About 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride

5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride (PubChem CID 118141460) has the molecular formula C9H10ClF7N4O and a molecular weight of 358.65 g/mol. Its IUPAC name is 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride.

Molecular Properties

Compound Name5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride
PubChem CID118141460
Molecular FormulaC9H10ClF7N4O
Molecular Weight358.65 g/mol
Exact Mass358.04
IUPAC Name5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(OC(F)F)n(CCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C9H9F7N4O.ClH/c10-7(11)21-5-3-4(6(17)18)19-20(5)2-1-8(12,13)9(14,15)16;/h3,7H,1-2H2,(H3,17,18);1H
InChIKeyJGYRNULXVYQJBM-UHFFFAOYSA-N
XLogP2.78
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.65
LogP ≤ 52.78
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride?
The IUPAC name of 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride (CID 118141460) is 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride.
What is the SMILES notation for 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride?
The canonical SMILES for 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cc(OC(F)F)n(CCC(F)(F)C(F)(F)F)n1.
What is the InChIKey of 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride?
The InChIKey is JGYRNULXVYQJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7N4O.ClH/c10-7(11)21-5-3-4(6(17)18)19-20(5)2-1-8(12,13)9(14,15)16;/h3,7H,1-2H2,(H3,17,18);1H.
What are the key properties of 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride?
5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride has a molecular weight of 358.65 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride is sourced from PubChem (CID 118141460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).