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

C17H21N5 — CID 129247145

IUPAC3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile
SMILESCc1nn(C)cc1-c1cccc(NCC2CCN(C#N)C2)c1
InChIInChI=1S/C17H21N5/c1-13-17(11-21(2)20-13)15-4-3-5-16(8-15)19-9-14-6-7-22(10-14)12-18/h3-5,8,11,14,19H,6-7,9-10H2,1-2H3
InChIKeyBONIFODIXPLUFS-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.61
Rot. Bonds4

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

3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile (PubChem CID 129247145) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile
PubChem CID129247145
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile
SMILESCc1nn(C)cc1-c1cccc(NCC2CCN(C#N)C2)c1
InChIInChI=1S/C17H21N5/c1-13-17(11-21(2)20-13)15-4-3-5-16(8-15)19-9-14-6-7-22(10-14)12-18/h3-5,8,11,14,19H,6-7,9-10H2,1-2H3
InChIKeyBONIFODIXPLUFS-UHFFFAOYSA-N
XLogP2.61
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile (CID 129247145) is 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile is Cc1nn(C)cc1-c1cccc(NCC2CCN(C#N)C2)c1.
What is the InChIKey of 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile?
The InChIKey is BONIFODIXPLUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-13-17(11-21(2)20-13)15-4-3-5-16(8-15)19-9-14-6-7-22(10-14)12-18/h3-5,8,11,14,19H,6-7,9-10H2,1-2H3.
What are the key properties of 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile?
3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile has a molecular weight of 295.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-dimethylpyrazol-4-yl)anilino]methyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129247145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).