(3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

C17H22N4O3S — CID 51252296

IUPAC(3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H22N4O3S/c1-13-16(14(2)21(18-13)15-7-5-4-6-8-15)17(22)19-9-11-20(12-10-19)25(3,23)24/h4-8H,9-12H2,1-3H3
InChIKeyHOKORZHIIAQXNU-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.21
Rot. Bonds3

About (3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

(3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 51252296) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID51252296
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H22N4O3S/c1-13-16(14(2)21(18-13)15-7-5-4-6-8-15)17(22)19-9-11-20(12-10-19)25(3,23)24/h4-8H,9-12H2,1-3H3
InChIKeyHOKORZHIIAQXNU-UHFFFAOYSA-N
XLogP1.21
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 4808769
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 26313058
3,5-dimethyl-N-(1-methylsulfonylpiperidin-4-yl)-1-phenylpyrazole-4-carboxamide
CID 46566455
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559904
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 10094128
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119542802
[4-(benzenesulfonyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 38071484
[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55859697
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56534050
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050389
[4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone
CID 27509662

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 51252296) is (3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is HOKORZHIIAQXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-13-16(14(2)21(18-13)15-7-5-4-6-8-15)17(22)19-9-11-20(12-10-19)25(3,23)24/h4-8H,9-12H2,1-3H3.
What are the key properties of (3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 362.46 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 51252296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).