3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile

C12H11FN4 — CID 79778278

IUPAC3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile
SMILESCn1ccc(NCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C12H11FN4/c1-17-5-4-12(16-17)15-8-10-3-2-9(7-14)6-11(10)13/h2-6H,8H2,1H3,(H,15,16)
InChIKeyLZOKWAZGKMFKPC-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.04
Rot. Bonds3

About 3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile

3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile (PubChem CID 79778278) has the molecular formula C12H11FN4 and a molecular weight of 230.25 g/mol. Its IUPAC name is 3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile
PubChem CID79778278
Molecular FormulaC12H11FN4
Molecular Weight230.25 g/mol
Exact Mass230.10
IUPAC Name3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile
SMILESCn1ccc(NCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C12H11FN4/c1-17-5-4-12(16-17)15-8-10-3-2-9(7-14)6-11(10)13/h2-6H,8H2,1H3,(H,15,16)
InChIKeyLZOKWAZGKMFKPC-UHFFFAOYSA-N
XLogP2.04
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-1H-pyrazol-3-amine
CID 1508616
5-amino-1-benzyl-1H-pyrazole-4-carbonitrile
CID 660147
1-(3-methylbenzyl)-1H-pyrazol-3-amine
CID 1511721
1-(4-Fluorobenzyl)-1H-pyrazol-3-amine
CID 573281
1-Benzyl-1H-pyrazol-5-amine
CID 77061
2-Benzyl-4-methyl-2H-pyrazol-3-ylamine
CID 649067
1-(2-Fluoro-benzyl)-1H-pyrazol-3-ylamine
CID 3424808
1-(3-fluorobenzyl)-1H-pyrazol-3-amine
CID 6483868
1-((4-(propan-2-yl)phenyl)methyl)-1H-pyrazol-5-amine
CID 4962346
N-(1-benzyl-1H-pyrazol-3-yl)acetamide
CID 12572469
1-(4-Methylbenzyl)-1H-pyrazol-3-amine
CID 571039
1-((4-tert-butylphenyl)methyl)-1H-pyrazol-5-amine
CID 4962849

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile (CID 79778278) is 3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile is Cn1ccc(NCc2ccc(C#N)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile?
The InChIKey is LZOKWAZGKMFKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4/c1-17-5-4-12(16-17)15-8-10-3-2-9(7-14)6-11(10)13/h2-6H,8H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile?
3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile has a molecular weight of 230.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 79778278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).