[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium

C22H33N5+2 — CID 9114157

IUPAC[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium
SMILESCC1(C)CC([NH2+]Cc2cn(CCC#N)nc2-c2ccccc2)CC(C)(C)[NH2+]1
InChIInChI=1S/C22H31N5/c1-21(2)13-19(14-22(3,4)26-21)24-15-18-16-27(12-8-11-23)25-20(18)17-9-6-5-7-10-17/h5-7,9-10,16,19,24,26H,8,12-15H2,1-4H3/p+2
InChIKeyBIGAQNFSZSAZIW-UHFFFAOYSA-P
MW367.54 g/mol
LogP1.81
Rot. Bonds6

About [1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium

[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium (PubChem CID 9114157) has the molecular formula C22H33N5+2 and a molecular weight of 367.54 g/mol. Its IUPAC name is [1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium
PubChem CID9114157
Molecular FormulaC22H33N5+2
Molecular Weight367.54 g/mol
Exact Mass367.27
IUPAC Name[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium
SMILESCC1(C)CC([NH2+]Cc2cn(CCC#N)nc2-c2ccccc2)CC(C)(C)[NH2+]1
InChIInChI=1S/C22H31N5/c1-21(2)13-19(14-22(3,4)26-21)24-15-18-16-27(12-8-11-23)25-20(18)17-9-6-5-7-10-17/h5-7,9-10,16,19,24,26H,8,12-15H2,1-4H3/p+2
InChIKeyBIGAQNFSZSAZIW-UHFFFAOYSA-P
XLogP1.81
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of [1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium (CID 9114157) is [1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for [1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for [1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium is CC1(C)CC([NH2+]Cc2cn(CCC#N)nc2-c2ccccc2)CC(C)(C)[NH2+]1.
What is the InChIKey of [1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium?
The InChIKey is BIGAQNFSZSAZIW-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H31N5/c1-21(2)13-19(14-22(3,4)26-21)24-15-18-16-27(12-8-11-23)25-20(18)17-9-6-5-7-10-17/h5-7,9-10,16,19,24,26H,8,12-15H2,1-4H3/p+2.
What are the key properties of [1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium?
[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium has a molecular weight of 367.54 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 9114157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).