1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide

C12H10F2N4O — CID 168911226

IUPAC1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide
SMILES[H]/N=C/c1cn(Cc2c(F)cccc2F)nc1C(N)=O
InChIInChI=1S/C12H10F2N4O/c13-9-2-1-3-10(14)8(9)6-18-5-7(4-15)11(17-18)12(16)19/h1-5,15H,6H2,(H2,16,19)/b15-4+
InChIKeyKYVJTURTUCGGLJ-SYZQJQIISA-N
MW264.24 g/mol
LogP1.31
Rot. Bonds4

About 1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide

1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide (PubChem CID 168911226) has the molecular formula C12H10F2N4O and a molecular weight of 264.24 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide
PubChem CID168911226
Molecular FormulaC12H10F2N4O
Molecular Weight264.24 g/mol
Exact Mass264.08
IUPAC Name1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide
SMILES[H]/N=C/c1cn(Cc2c(F)cccc2F)nc1C(N)=O
InChIInChI=1S/C12H10F2N4O/c13-9-2-1-3-10(14)8(9)6-18-5-7(4-15)11(17-18)12(16)19/h1-5,15H,6H2,(H2,16,19)/b15-4+
InChIKeyKYVJTURTUCGGLJ-SYZQJQIISA-N
XLogP1.31
TPSA84.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide (CID 168911226) is 1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide is [H]/N=C/c1cn(Cc2c(F)cccc2F)nc1C(N)=O.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide?
The InChIKey is KYVJTURTUCGGLJ-SYZQJQIISA-N. The full InChI is InChI=1S/C12H10F2N4O/c13-9-2-1-3-10(14)8(9)6-18-5-7(4-15)11(17-18)12(16)19/h1-5,15H,6H2,(H2,16,19)/b15-4+.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide?
1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide has a molecular weight of 264.24 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-4-methanimidoylpyrazole-3-carboxamide is sourced from PubChem (CID 168911226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).