[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone

C22H30N4O3S — CID 53078717

IUPAC[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
SMILESCc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C22H30N4O3S/c1-17-21(18(2)26(23-17)16-19-8-4-3-5-9-19)30(28,29)25-14-12-24(13-15-25)22(27)20-10-6-7-11-20/h3-5,8-9,20H,6-7,10-16H2,1-2H3
InChIKeyMUTWWYVTNLUIQN-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.57
Rot. Bonds5

About [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone

[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone (PubChem CID 53078717) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
PubChem CID53078717
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
SMILESCc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C22H30N4O3S/c1-17-21(18(2)26(23-17)16-19-8-4-3-5-9-19)30(28,29)25-14-12-24(13-15-25)22(27)20-10-6-7-11-20/h3-5,8-9,20H,6-7,10-16H2,1-2H3
InChIKeyMUTWWYVTNLUIQN-UHFFFAOYSA-N
XLogP2.57
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone (CID 53078717) is [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone is Cc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)N1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone?
The InChIKey is MUTWWYVTNLUIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-17-21(18(2)26(23-17)16-19-8-4-3-5-9-19)30(28,29)25-14-12-24(13-15-25)22(27)20-10-6-7-11-20/h3-5,8-9,20H,6-7,10-16H2,1-2H3.
What are the key properties of [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone?
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone has a molecular weight of 430.57 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 53078717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).