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

C20H28N4O4S — CID 53078983

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

IUPAC[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)c1
InChIInChI=1S/C20H28N4O4S/c1-14(2)24-16(4)19(15(3)21-24)29(26,27)23-11-9-22(10-12-23)20(25)17-7-6-8-18(13-17)28-5/h6-8,13-14H,9-12H2,1-5H3
InChIKeyFNSZPJMKWRVEAI-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.24
Rot. Bonds5

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

[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 53078983) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID53078983
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)c1
InChIInChI=1S/C20H28N4O4S/c1-14(2)24-16(4)19(15(3)21-24)29(26,27)23-11-9-22(10-12-23)20(25)17-7-6-8-18(13-17)28-5/h6-8,13-14H,9-12H2,1-5H3
InChIKeyFNSZPJMKWRVEAI-UHFFFAOYSA-N
XLogP2.24
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methoxyphenyl)methanone?
The IUPAC name of [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone (CID 53078983) is [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)c1.
What is the InChIKey of [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is FNSZPJMKWRVEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-14(2)24-16(4)19(15(3)21-24)29(26,27)23-11-9-22(10-12-23)20(25)17-7-6-8-18(13-17)28-5/h6-8,13-14H,9-12H2,1-5H3.
What are the key properties of [4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 420.54 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxyphenyl)methanone is sourced from PubChem (CID 53078983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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