[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

C19H25FN4O3S — CID 56534050

IUPAC[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C19H25FN4O3S/c1-14-18(15(2)24(21-14)17-6-4-16(20)5-7-17)19(25)23-10-8-22(9-11-23)12-13-28(3,26)27/h4-7H,8-13H2,1-3H3
InChIKeyMHLQIDWYKDHWOM-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.43
Rot. Bonds5

About [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 56534050) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
PubChem CID56534050
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C19H25FN4O3S/c1-14-18(15(2)24(21-14)17-6-4-16(20)5-7-17)19(25)23-10-8-22(9-11-23)12-13-28(3,26)27/h4-7H,8-13H2,1-3H3
InChIKeyMHLQIDWYKDHWOM-UHFFFAOYSA-N
XLogP1.43
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 8899117
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804335
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402164
[1-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55811317
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31363447
4-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 26370104
[1-(4-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572095
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CID 33050389
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
CID 37280547
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 111694964
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55862647
N-(2-chlorophenyl)-2-[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 56534050) is [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The InChIKey is MHLQIDWYKDHWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-14-18(15(2)24(21-14)17-6-4-16(20)5-7-17)19(25)23-10-8-22(9-11-23)12-13-28(3,26)27/h4-7H,8-13H2,1-3H3.
What are the key properties of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 408.50 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56534050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).