3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile

C13H13FN4 — CID 114252043

IUPAC3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile
SMILESCCn1ccc(NCc2cccc(C#N)c2F)n1
InChIInChI=1S/C13H13FN4/c1-2-18-7-6-12(17-18)16-9-11-5-3-4-10(8-15)13(11)14/h3-7H,2,9H2,1H3,(H,16,17)
InChIKeyKOHQIKKHVUEMHZ-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.53
Rot. Bonds4

About 3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile

3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile (PubChem CID 114252043) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile
PubChem CID114252043
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile
SMILESCCn1ccc(NCc2cccc(C#N)c2F)n1
InChIInChI=1S/C13H13FN4/c1-2-18-7-6-12(17-18)16-9-11-5-3-4-10(8-15)13(11)14/h3-7H,2,9H2,1H3,(H,16,17)
InChIKeyKOHQIKKHVUEMHZ-UHFFFAOYSA-N
XLogP2.53
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-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

3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile
CID 114252070
1-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine
CID 141210636
2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol
CID 114251895
3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107114880
3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile
CID 103913700
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
2-[3-[(1-ethylpyrazol-3-yl)methylamino]pyrazol-1-yl]ethanol
CID 122166587
N-[(2-methylphenyl)methyl]-1-propylpyrazol-3-amine
CID 19625907
3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114421
3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile
CID 107114345
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile (CID 114252043) is 3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile is CCn1ccc(NCc2cccc(C#N)c2F)n1.
What is the InChIKey of 3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile?
The InChIKey is KOHQIKKHVUEMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4/c1-2-18-7-6-12(17-18)16-9-11-5-3-4-10(8-15)13(11)14/h3-7H,2,9H2,1H3,(H,16,17).
What are the key properties of 3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile?
3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile has a molecular weight of 244.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 114252043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).