3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile

C17H20FN5 — CID 129247090

IUPAC3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile
SMILESCc1nn(C)cc1-c1ccc(NCC2CCN(C#N)C2)c(F)c1
InChIInChI=1S/C17H20FN5/c1-12-15(10-22(2)21-12)14-3-4-17(16(18)7-14)20-8-13-5-6-23(9-13)11-19/h3-4,7,10,13,20H,5-6,8-9H2,1-2H3
InChIKeyKUWMGOCZBMTZLF-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.75
Rot. Bonds4

About 3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile

3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile (PubChem CID 129247090) has the molecular formula C17H20FN5 and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile
PubChem CID129247090
Molecular FormulaC17H20FN5
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC Name3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile
SMILESCc1nn(C)cc1-c1ccc(NCC2CCN(C#N)C2)c(F)c1
InChIInChI=1S/C17H20FN5/c1-12-15(10-22(2)21-12)14-3-4-17(16(18)7-14)20-8-13-5-6-23(9-13)11-19/h3-4,7,10,13,20H,5-6,8-9H2,1-2H3
InChIKeyKUWMGOCZBMTZLF-UHFFFAOYSA-N
XLogP2.75
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile (CID 129247090) is 3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile is Cc1nn(C)cc1-c1ccc(NCC2CCN(C#N)C2)c(F)c1.
What is the InChIKey of 3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile?
The InChIKey is KUWMGOCZBMTZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5/c1-12-15(10-22(2)21-12)14-3-4-17(16(18)7-14)20-8-13-5-6-23(9-13)11-19/h3-4,7,10,13,20H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile?
3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluoroanilino]methyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129247090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).