1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile

C22H23FN4S — CID 70710662

IUPAC1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN2CCCC(C#N)C2)c(C)s1
InChIInChI=1S/C22H23FN4S/c1-15-10-19(16(2)28-15)22-18(13-26-9-5-6-17(11-24)12-26)14-27(25-22)21-8-4-3-7-20(21)23/h3-4,7-8,10,14,17H,5-6,9,12-13H2,1-2H3
InChIKeyXUOYQXDIQLYGFK-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.09
Rot. Bonds4

About 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile

1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile (PubChem CID 70710662) has the molecular formula C22H23FN4S and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile
PubChem CID70710662
Molecular FormulaC22H23FN4S
Molecular Weight394.52 g/mol
Exact Mass394.16
IUPAC Name1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN2CCCC(C#N)C2)c(C)s1
InChIInChI=1S/C22H23FN4S/c1-15-10-19(16(2)28-15)22-18(13-26-9-5-6-17(11-24)12-26)14-27(25-22)21-8-4-3-7-20(21)23/h3-4,7-8,10,14,17H,5-6,9,12-13H2,1-2H3
InChIKeyXUOYQXDIQLYGFK-UHFFFAOYSA-N
XLogP5.09
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile?
The IUPAC name of 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile (CID 70710662) is 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile.
What is the SMILES notation for 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile?
The canonical SMILES for 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile is Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCCC(C#N)C2)c(C)s1.
What is the InChIKey of 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile?
The InChIKey is XUOYQXDIQLYGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4S/c1-15-10-19(16(2)28-15)22-18(13-26-9-5-6-17(11-24)12-26)14-27(25-22)21-8-4-3-7-20(21)23/h3-4,7-8,10,14,17H,5-6,9,12-13H2,1-2H3.
What are the key properties of 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile?
1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile has a molecular weight of 394.52 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carbonitrile is sourced from PubChem (CID 70710662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).