cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium

C21H30FN4O2S+ — CID 9285907

IUPACcyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium
SMILESCc1nn(C[NH+](Cc2ccc(F)cc2)C2CC2)c(C)c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H29FN4O2S/c1-16-21(29(27,28)25-12-4-3-5-13-25)17(2)26(23-16)15-24(20-10-11-20)14-18-6-8-19(22)9-7-18/h6-9,20H,3-5,10-15H2,1-2H3/p+1
InChIKeyQGRIWYMRDVTERJ-UHFFFAOYSA-O
MW421.56 g/mol
LogP2.02
Rot. Bonds7

About cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium

cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium (PubChem CID 9285907) has the molecular formula C21H30FN4O2S+ and a molecular weight of 421.56 g/mol. Its IUPAC name is cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium
PubChem CID9285907
Molecular FormulaC21H30FN4O2S+
Molecular Weight421.56 g/mol
Exact Mass421.21
IUPAC Namecyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium
SMILESCc1nn(C[NH+](Cc2ccc(F)cc2)C2CC2)c(C)c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H29FN4O2S/c1-16-21(29(27,28)25-12-4-3-5-13-25)17(2)26(23-16)15-24(20-10-11-20)14-18-6-8-19(22)9-7-18/h6-9,20H,3-5,10-15H2,1-2H3/p+1
InChIKeyQGRIWYMRDVTERJ-UHFFFAOYSA-O
XLogP2.02
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide
CID 53139433
1-[1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]sulfonylpiperidine
CID 78827823
1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]piperidine
CID 9184151
1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-pyridin-4-ylpiperazine
CID 9280783
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 53078717
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-butan-2-ylbenzamide
CID 53139570
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 53139579
3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 45106996
1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonylpiperazine
CID 53075855
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 53139483
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(2-methylsulfanylphenyl)benzamide
CID 53139475
[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-cyclopentylmethanone
CID 16896651

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium (CID 9285907) is cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium is Cc1nn(C[NH+](Cc2ccc(F)cc2)C2CC2)c(C)c1S(=O)(=O)N1CCCCC1.
What is the InChIKey of cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium?
The InChIKey is QGRIWYMRDVTERJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29FN4O2S/c1-16-21(29(27,28)25-12-4-3-5-13-25)17(2)26(23-16)15-24(20-10-11-20)14-18-6-8-19(22)9-7-18/h6-9,20H,3-5,10-15H2,1-2H3/p+1.
What are the key properties of cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium?
cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium has a molecular weight of 421.56 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 9285907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).