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

C21H30N4O4S — CID 53078970

IUPAC1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)c1
InChIInChI=1S/C21H30N4O4S/c1-15(2)25-17(4)21(16(3)22-25)30(27,28)24-11-9-23(10-12-24)20(26)14-18-7-6-8-19(13-18)29-5/h6-8,13,15H,9-12,14H2,1-5H3
InChIKeyMCOCPFCBIPUQBC-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.17
Rot. Bonds6

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

1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 53078970) 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-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID53078970
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-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)c1
InChIInChI=1S/C21H30N4O4S/c1-15(2)25-17(4)21(16(3)22-25)30(27,28)24-11-9-23(10-12-24)20(26)14-18-7-6-8-19(13-18)29-5/h6-8,13,15H,9-12,14H2,1-5H3
InChIKeyMCOCPFCBIPUQBC-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 53078970) is 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)c1.
What is the InChIKey of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is MCOCPFCBIPUQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-15(2)25-17(4)21(16(3)22-25)30(27,28)24-11-9-23(10-12-24)20(26)14-18-7-6-8-19(13-18)29-5/h6-8,13,15H,9-12,14H2,1-5H3.
What are the key properties of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 434.56 g/mol, XLogP of 2.17, 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-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 53078970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).