4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile

C13H12F2N4 — CID 107039064

IUPAC4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile
SMILESCc1nn(C)cc1NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H12F2N4/c1-8-13(7-19(2)18-8)17-6-10-11(14)3-9(5-16)4-12(10)15/h3-4,7,17H,6H2,1-2H3
InChIKeyJRICEHPGLZBJJC-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.49
Rot. Bonds3

About 4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile

4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile (PubChem CID 107039064) has the molecular formula C13H12F2N4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile
PubChem CID107039064
Molecular FormulaC13H12F2N4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile
SMILESCc1nn(C)cc1NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H12F2N4/c1-8-13(7-19(2)18-8)17-6-10-11(14)3-9(5-16)4-12(10)15/h3-4,7,17H,6H2,1-2H3
InChIKeyJRICEHPGLZBJJC-UHFFFAOYSA-N
XLogP2.49
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 83089078
4-[(2,5-difluoro-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107039079
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]-1,3-dimethylpyrazol-4-amine
CID 122169129
4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037451
4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107038807
3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107037876
3,5-difluoro-4-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile
CID 107038344
3,5-difluoro-4-[[(1-methyl-6-oxo-3-pyridinyl)amino]methyl]benzonitrile
CID 107038073
3,5-difluoro-4-[(4-methoxy-2-methylanilino)methyl]benzonitrile
CID 107038342
N-(4-cyano-2-fluorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103820430
4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037497
4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037762

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile (CID 107039064) is 4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile is Cc1nn(C)cc1NCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile?
The InChIKey is JRICEHPGLZBJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4/c1-8-13(7-19(2)18-8)17-6-10-11(14)3-9(5-16)4-12(10)15/h3-4,7,17H,6H2,1-2H3.
What are the key properties of 4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile?
4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile has a molecular weight of 262.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107039064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).