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

C22H32N4O6S — CID 53078979

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

IUPAC[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H32N4O6S/c1-14(2)26-16(4)21(15(3)23-26)33(28,29)25-10-8-24(9-11-25)22(27)17-12-18(30-5)20(32-7)19(13-17)31-6/h12-14H,8-11H2,1-7H3
InChIKeyVZURKBDJMRVMBM-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.25
Rot. Bonds7

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

[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 53078979) has the molecular formula C22H32N4O6S and a molecular weight of 480.59 g/mol. Its IUPAC name is [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID53078979
Molecular FormulaC22H32N4O6S
Molecular Weight480.59 g/mol
Exact Mass480.20
IUPAC Name[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H32N4O6S/c1-14(2)26-16(4)21(15(3)23-26)33(28,29)25-10-8-24(9-11-25)22(27)17-12-18(30-5)20(32-7)19(13-17)31-6/h12-14H,8-11H2,1-7H3
InChIKeyVZURKBDJMRVMBM-UHFFFAOYSA-N
XLogP2.25
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 53078979) is [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)cc(OC)c1OC.
What is the InChIKey of [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is VZURKBDJMRVMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6S/c1-14(2)26-16(4)21(15(3)23-26)33(28,29)25-10-8-24(9-11-25)22(27)17-12-18(30-5)20(32-7)19(13-17)31-6/h12-14H,8-11H2,1-7H3.
What are the key properties of [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 480.59 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 53078979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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