4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid

C24H24FN5O4S — CID 172750098

IUPAC4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(OCc2cnn(C3CCNCC3)c2C#N)c(F)c1
InChIInChI=1S/C17H16FN5O.C7H8O3S/c18-15-7-12(8-19)1-2-17(15)24-11-13-10-22-23(16(13)9-20)14-3-5-21-6-4-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7,10,14,21H,3-6,11H2;2-5H,1H3,(H,8,9,10)
InChIKeyKGFXZNOQHCFJEG-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.51
Rot. Bonds5

About 4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid

4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid (PubChem CID 172750098) has the molecular formula C24H24FN5O4S and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid
PubChem CID172750098
Molecular FormulaC24H24FN5O4S
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC Name4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(OCc2cnn(C3CCNCC3)c2C#N)c(F)c1
InChIInChI=1S/C17H16FN5O.C7H8O3S/c18-15-7-12(8-19)1-2-17(15)24-11-13-10-22-23(16(13)9-20)14-3-5-21-6-4-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7,10,14,21H,3-6,11H2;2-5H,1H3,(H,8,9,10)
InChIKeyKGFXZNOQHCFJEG-UHFFFAOYSA-N
XLogP3.51
TPSA141.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid?
The IUPAC name of 4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid (CID 172750098) is 4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(OCc2cnn(C3CCNCC3)c2C#N)c(F)c1.
What is the InChIKey of 4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid?
The InChIKey is KGFXZNOQHCFJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O.C7H8O3S/c18-15-7-12(8-19)1-2-17(15)24-11-13-10-22-23(16(13)9-20)14-3-5-21-6-4-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7,10,14,21H,3-6,11H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid?
4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid has a molecular weight of 497.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid is sourced from PubChem (CID 172750098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).