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1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone

C21H30N4O4S — CID 53079051

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2c(C)nn(C(C)C)c2C)CC1
InChIInChI=1S/C21H30N4O4S/c1-15(2)25-18(5)21(17(4)22-25)30(27,28)24-12-10-23(11-13-24)20(26)14-29-19-9-7-6-8-16(19)3/h6-9,15H,10-14H2,1-5H3
InChIKeyUHXMYEPBNDQVRG-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.30
Rot. Bonds6

About 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone

1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 53079051) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID53079051
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2c(C)nn(C(C)C)c2C)CC1
InChIInChI=1S/C21H30N4O4S/c1-15(2)25-18(5)21(17(4)22-25)30(27,28)24-12-10-23(11-13-24)20(26)14-29-19-9-7-6-8-16(19)3/h6-9,15H,10-14H2,1-5H3
InChIKeyUHXMYEPBNDQVRG-UHFFFAOYSA-N
XLogP2.30
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone (CID 53079051) is 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2c(C)nn(C(C)C)c2C)CC1.
What is the InChIKey of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is UHXMYEPBNDQVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-15(2)25-18(5)21(17(4)22-25)30(27,28)24-12-10-23(11-13-24)20(26)14-29-19-9-7-6-8-16(19)3/h6-9,15H,10-14H2,1-5H3.
What are the key properties of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone?
1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 434.56 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 53079051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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