1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone

C27H32ClN3O3S — CID 160987738

IUPAC1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone
SMILESCCCc1c(C(=O)CC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN3O3S/c1-3-4-26-25(18-29-31(26)23-9-7-22(28)8-10-23)27(32)17-20-13-15-30(16-14-20)19-21-5-11-24(12-6-21)35(2,33)34/h5-12,18,20H,3-4,13-17,19H2,1-2H3
InChIKeyZAUREYXVFLFXCH-UHFFFAOYSA-N
MW514.09 g/mol
LogP5.37
Rot. Bonds9

About 1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone

1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone (PubChem CID 160987738) has the molecular formula C27H32ClN3O3S and a molecular weight of 514.09 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone
PubChem CID160987738
Molecular FormulaC27H32ClN3O3S
Molecular Weight514.09 g/mol
Exact Mass513.19
IUPAC Name1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone
SMILESCCCc1c(C(=O)CC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN3O3S/c1-3-4-26-25(18-29-31(26)23-9-7-22(28)8-10-23)27(32)17-20-13-15-30(16-14-20)19-21-5-11-24(12-6-21)35(2,33)34/h5-12,18,20H,3-4,13-17,19H2,1-2H3
InChIKeyZAUREYXVFLFXCH-UHFFFAOYSA-N
XLogP5.37
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.09
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 77390600
1-(4-chlorophenyl)-N-(3-methylsulfonylphenyl)-5-propylpyrazole-4-carboxamide
CID 91236728
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
[1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67976069
ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363442
1-(4-chlorophenyl)-N-(2,3-dihydro-1H-inden-2-yl)-5-propylpyrazole-4-carboxamide
CID 90716009
5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pentanamide
CID 174927371
1-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)-5-propylpyrazole-4-carboxamide
CID 90868671
4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine
CID 58974928
1-(4-chlorophenyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-propylpyrazole-4-carboxamide
CID 90739672
N-methyl-1-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62513794
[1-(4-chlorophenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 57406810

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone (CID 160987738) is 1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone is CCCc1c(C(=O)CC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone?
The InChIKey is ZAUREYXVFLFXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3S/c1-3-4-26-25(18-29-31(26)23-9-7-22(28)8-10-23)27(32)17-20-13-15-30(16-14-20)19-21-5-11-24(12-6-21)35(2,33)34/h5-12,18,20H,3-4,13-17,19H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone?
1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone has a molecular weight of 514.09 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 160987738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).