1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide

C15H14F3N5 — CID 130337776

IUPAC1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1nn(Cc2cccc(F)c2F)c2c1CN(F)C(C)=C2
InChIInChI=1S/C15H14F3N5/c1-8-5-12-10(7-22(8)18)14(15(19)20)21-23(12)6-9-3-2-4-11(16)13(9)17/h2-5H,6-7H2,1H3,(H3,19,20)
InChIKeyKOXCMCZFLUVMTK-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.55
Rot. Bonds3

About 1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide

1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide (PubChem CID 130337776) has the molecular formula C15H14F3N5 and a molecular weight of 321.31 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide
PubChem CID130337776
Molecular FormulaC15H14F3N5
Molecular Weight321.31 g/mol
Exact Mass321.12
IUPAC Name1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1nn(Cc2cccc(F)c2F)c2c1CN(F)C(C)=C2
InChIInChI=1S/C15H14F3N5/c1-8-5-12-10(7-22(8)18)14(15(19)20)21-23(12)6-9-3-2-4-11(16)13(9)17/h2-5H,6-7H2,1H3,(H3,19,20)
InChIKeyKOXCMCZFLUVMTK-UHFFFAOYSA-N
XLogP2.55
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.55
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': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide (CID 130337776) is 1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide is [H]/N=C(\N)c1nn(Cc2cccc(F)c2F)c2c1CN(F)C(C)=C2.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide?
The InChIKey is KOXCMCZFLUVMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5/c1-8-5-12-10(7-22(8)18)14(15(19)20)21-23(12)6-9-3-2-4-11(16)13(9)17/h2-5H,6-7H2,1H3,(H3,19,20).
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide?
1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide has a molecular weight of 321.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-5-fluoro-6-methyl-4H-pyrazolo[4,5-c]pyridine-3-carboximidamide is sourced from PubChem (CID 130337776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).