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

C21H30N4O4S — CID 53079051

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 26181380
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9240158
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 71904240
[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 53078983
[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 53078979
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9365418
N,N-diethyl-4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxamide
CID 110366149
1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 71843459
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 9150948
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
4-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 53078958
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 90506686

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).