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

C9H9F7N4O — CID 118141461

IUPAC5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1cc(OC(F)F)n(CCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C9H9F7N4O/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)
InChIKeyYWPCMLNNUYGEQP-UHFFFAOYSA-N
MW322.18 g/mol
LogP2.36
Rot. Bonds6

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

5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide (PubChem CID 118141461) has the molecular formula C9H9F7N4O and a molecular weight of 322.18 g/mol. Its IUPAC name is 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide.

Molecular Properties

Compound Name5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide
PubChem CID118141461
Molecular FormulaC9H9F7N4O
Molecular Weight322.18 g/mol
Exact Mass322.07
IUPAC Name5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1cc(OC(F)F)n(CCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C9H9F7N4O/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)
InChIKeyYWPCMLNNUYGEQP-UHFFFAOYSA-N
XLogP2.36
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 52.36
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?
The IUPAC name of 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide (CID 118141461) is 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide.
What is the SMILES notation for 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide?
The canonical SMILES for 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide is [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?
The InChIKey is YWPCMLNNUYGEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7N4O/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).
What are the key properties of 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide?
5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide has a molecular weight of 322.18 g/mol, XLogP of 2.36, 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 is sourced from PubChem (CID 118141461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).