4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one

C31H34ClFN5O2+ — CID 153458876

IUPAC4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one
SMILESCc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3cccc[nH+]3)CC2)c(=O)n(-c2ccc(F)cc2)n1C
InChIInChI=1S/C31H33ClFN5O2/c1-22-28(30(39)38(35(22)2)27-12-10-25(33)11-13-27)21-37(18-14-23-6-8-24(32)9-7-23)26-15-19-36(20-16-26)31(40)29-5-3-4-17-34-29/h3-13,17,26H,14-16,18-21H2,1-2H3/p+1
InChIKeySHXXSJJKRJEXHU-UHFFFAOYSA-O
MW563.10 g/mol
LogP4.44
Rot. Bonds8

About 4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one

4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one (PubChem CID 153458876) has the molecular formula C31H34ClFN5O2+ and a molecular weight of 563.10 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one
PubChem CID153458876
Molecular FormulaC31H34ClFN5O2+
Molecular Weight563.10 g/mol
Exact Mass562.24
IUPAC Name4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one
SMILESCc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3cccc[nH+]3)CC2)c(=O)n(-c2ccc(F)cc2)n1C
InChIInChI=1S/C31H33ClFN5O2/c1-22-28(30(39)38(35(22)2)27-12-10-25(33)11-13-27)21-37(18-14-23-6-8-24(32)9-7-23)26-15-19-36(20-16-26)31(40)29-5-3-4-17-34-29/h3-13,17,26H,14-16,18-21H2,1-2H3/p+1
InChIKeySHXXSJJKRJEXHU-UHFFFAOYSA-O
XLogP4.44
TPSA64.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.10
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]acetamide
CID 71533687
2-((S)-7-(3-Chlorophenyl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl)-N-((S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl)acetamide
CID 71547862
Psn357
CID 56603686
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-2-carboxamide;hydrochloride
CID 145968016
N-((R)-3-(4-chlorophenyl)-1-(4-(2-(diethylamino)-1-(2-fluorophenyl)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)isoquinoline-3-carboxamide
CID 10304463
N-[(4-chlorophenyl)methyl]-2-methyl-5-oxo-6-(pyridin-3-ylmethyl)-1,6-naphthyridine-3-carboxamide
CID 16026971
N-(3-Chlorophenyl)-N-((8-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)methyl)-3-methylpicolinamide
CID 42618050
4-(((4-Chlorophenethyl)(1-(2,6-difluorobenzoyl)piperidin-4-yl)amino)methyl)-2-(4-chloropyridin-3-yl)-1,5-dimethyl-1,2-dihydropyrazol-3-one
CID 44440426
4-[[2-(4-Chlorophenyl)ethyl-[1-(1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one
CID 44440445
3-(8-(2-Chloro-5-fluorophenyl)-1-methyl-2-oxo-1,2-dihydropyrido[2,3-d]pyridazin-3-yl)-N-cyclopropyl-4-methylbenzamide
CID 52942156
5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)-N-(1-(1-phenylethyl)piperidin-4-yl)picolinamide
CID 56652713
1-(1-(4-chlorobenzyl)-1H-pyrrole-2-carbonyl)-N-(2-(pyridin-4-yl)ethyl)piperidine-4-carboxamide
CID 66571568

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one?
The IUPAC name of 4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one (CID 153458876) is 4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one?
The canonical SMILES for 4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one is Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3cccc[nH+]3)CC2)c(=O)n(-c2ccc(F)cc2)n1C.
What is the InChIKey of 4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one?
The InChIKey is SHXXSJJKRJEXHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H33ClFN5O2/c1-22-28(30(39)38(35(22)2)27-12-10-25(33)11-13-27)21-37(18-14-23-6-8-24(32)9-7-23)26-15-19-36(20-16-26)31(40)29-5-3-4-17-34-29/h3-13,17,26H,14-16,18-21H2,1-2H3/p+1.
What are the key properties of 4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one?
4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one has a molecular weight of 563.10 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)ethyl-[1-(pyridin-1-ium-2-carbonyl)piperidin-4-yl]amino]methyl]-2-(4-fluorophenyl)-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 153458876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).