[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone

C20H26N4O3S — CID 55789521

IUPAC[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C20H26N4O3S/c1-16(2)14-18-15-19(22-21-18)20(25)23-9-11-24(12-10-23)28(26,27)13-8-17-6-4-3-5-7-17/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,21,22)/b13-8+
InChIKeyUMSBDMTYXJIJRA-MDWZMJQESA-N
MW402.52 g/mol
LogP2.37
Rot. Bonds6

About [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone

[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 55789521) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID55789521
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C20H26N4O3S/c1-16(2)14-18-15-19(22-21-18)20(25)23-9-11-24(12-10-23)28(26,27)13-8-17-6-4-3-5-7-17/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,21,22)/b13-8+
InChIKeyUMSBDMTYXJIJRA-MDWZMJQESA-N
XLogP2.37
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 55789875
(5-methyl-1-phenylpyrazol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55755585
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 55741004
(2,5-dimethylpyrazol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55884111
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
CID 55630440
(3-chlorophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925154
1H-indol-2-yl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9326935
(2,4-dimethoxyphenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496766
(2-bromophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 26870461
[(2S)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 125164187

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone (CID 55789521) is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone is CC(C)Cc1cc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n[nH]1.
What is the InChIKey of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is UMSBDMTYXJIJRA-MDWZMJQESA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-16(2)14-18-15-19(22-21-18)20(25)23-9-11-24(12-10-23)28(26,27)13-8-17-6-4-3-5-7-17/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,21,22)/b13-8+.
What are the key properties of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 402.52 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55789521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).