[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone

C23H24ClFN4O3S — CID 53078761

IUPAC[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESCc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C23H24ClFN4O3S/c1-16-22(17(2)29(26-16)15-18-6-4-3-5-7-18)33(31,32)28-12-10-27(11-13-28)23(30)19-8-9-21(25)20(24)14-19/h3-9,14H,10-13,15H2,1-2H3
InChIKeyDHNFODWUGFKNHB-UHFFFAOYSA-N
MW490.99 g/mol
LogP3.49
Rot. Bonds5

About [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone

[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone (PubChem CID 53078761) has the molecular formula C23H24ClFN4O3S and a molecular weight of 490.99 g/mol. Its IUPAC name is [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone
PubChem CID53078761
Molecular FormulaC23H24ClFN4O3S
Molecular Weight490.99 g/mol
Exact Mass490.12
IUPAC Name[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESCc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C23H24ClFN4O3S/c1-16-22(17(2)29(26-16)15-18-6-4-3-5-7-18)33(31,32)28-12-10-27(11-13-28)23(30)19-8-9-21(25)20(24)14-19/h3-9,14H,10-13,15H2,1-2H3
InChIKeyDHNFODWUGFKNHB-UHFFFAOYSA-N
XLogP3.49
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 53078752
1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone
CID 53078738
1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 53078756
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 53078717
(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 97044051
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 95094259
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide
CID 53139433
4-[(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide
CID 53139549
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
(2,4-dichlorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078832
3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278772

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
The IUPAC name of [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone (CID 53078761) is [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone is Cc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
The InChIKey is DHNFODWUGFKNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3S/c1-16-22(17(2)29(26-16)15-18-6-4-3-5-7-18)33(31,32)28-12-10-27(11-13-28)23(30)19-8-9-21(25)20(24)14-19/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone?
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone has a molecular weight of 490.99 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 53078761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).