4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile

C13H13FN4 — CID 83089078

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
SMILESCc1nn(C)cc1CNc1ccc(C#N)cc1F
InChIInChI=1S/C13H13FN4/c1-9-11(8-18(2)17-9)7-16-13-4-3-10(6-15)5-12(13)14/h3-5,8,16H,7H2,1-2H3
InChIKeyDIJAXOMTSVBKNM-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.35
Rot. Bonds3

About 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile

4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile (PubChem CID 83089078) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
PubChem CID83089078
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
SMILESCc1nn(C)cc1CNc1ccc(C#N)cc1F
InChIInChI=1S/C13H13FN4/c1-9-11(8-18(2)17-9)7-16-13-4-3-10(6-15)5-12(13)14/h3-5,8,16H,7H2,1-2H3
InChIKeyDIJAXOMTSVBKNM-UHFFFAOYSA-N
XLogP2.35
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-methoxybenzonitrile
CID 104848143
3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile
CID 112705360
5-chloro-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669739
4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile
CID 107039064
N-(4-cyano-2-fluorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103820430
5-amino-2-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668289
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
CID 81333601
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline
CID 83088722
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
CID 113351725
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile (CID 83089078) is 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile is Cc1nn(C)cc1CNc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile?
The InChIKey is DIJAXOMTSVBKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4/c1-9-11(8-18(2)17-9)7-16-13-4-3-10(6-15)5-12(13)14/h3-5,8,16H,7H2,1-2H3.
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile?
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile has a molecular weight of 244.27 g/mol, XLogP of 2.35, 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)methylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 83089078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).