(1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone

C16H20N4O3S — CID 172901753

IUPAC(1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)cn1
InChIInChI=1S/C16H20N4O3S/c1-18-12-13(11-17-18)16(21)20-9-7-19(8-10-20)14-3-5-15(6-4-14)24(2,22)23/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKTLXPPJDTQQIQZ-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.79
Rot. Bonds3

About (1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone

(1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone (PubChem CID 172901753) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone
PubChem CID172901753
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)cn1
InChIInChI=1S/C16H20N4O3S/c1-18-12-13(11-17-18)16(21)20-9-7-19(8-10-20)14-3-5-15(6-4-14)24(2,22)23/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKTLXPPJDTQQIQZ-UHFFFAOYSA-N
XLogP0.79
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 136518800
N,1-dimethyl-N-[1-(4-methylsulfonylphenyl)piperidin-3-yl]pyrazole-4-carboxamide
CID 175650104
2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 133452004
[4-(3-amino-4-pyridinyl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 43462403
[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172900126
[4-(4-methylphthalazin-1-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172903220
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
(3-hydroxyazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63105085
(1-methylpyrazol-4-yl)-(4-phthalazin-1-ylpiperazin-1-yl)methanone
CID 71986216

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone (CID 172901753) is (1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone is Cn1cc(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The InChIKey is KTLXPPJDTQQIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-18-12-13(11-17-18)16(21)20-9-7-19(8-10-20)14-3-5-15(6-4-14)24(2,22)23/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of (1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone?
(1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone has a molecular weight of 348.43 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 172901753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).