1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole

C22H24N2O2S — CID 164671404

IUPAC1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n([C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)n1
InChIInChI=1S/C22H24N2O2S/c1-18-17-19(2)24(23-18)21(14-13-20-9-5-3-6-10-20)15-16-27(25,26)22-11-7-4-8-12-22/h3-12,15-17,21H,13-14H2,1-2H3/b16-15+/t21-/m0/s1
InChIKeyXQNCBBSGXOCKBM-ANUWBXLYSA-N
MW380.51 g/mol
LogP4.66
Rot. Bonds7

About 1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole

1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole (PubChem CID 164671404) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole
PubChem CID164671404
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n([C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)n1
InChIInChI=1S/C22H24N2O2S/c1-18-17-19(2)24(23-18)21(14-13-20-9-5-3-6-10-20)15-16-27(25,26)22-11-7-4-8-12-22/h3-12,15-17,21H,13-14H2,1-2H3/b16-15+/t21-/m0/s1
InChIKeyXQNCBBSGXOCKBM-ANUWBXLYSA-N
XLogP4.66
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole (CID 164671404) is 1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole is Cc1cc(C)n([C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)n1.
What is the InChIKey of 1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole?
The InChIKey is XQNCBBSGXOCKBM-ANUWBXLYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-18-17-19(2)24(23-18)21(14-13-20-9-5-3-6-10-20)15-16-27(25,26)22-11-7-4-8-12-22/h3-12,15-17,21H,13-14H2,1-2H3/b16-15+/t21-/m0/s1.
What are the key properties of 1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole?
1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole has a molecular weight of 380.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-3,5-dimethylpyrazole is sourced from PubChem (CID 164671404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).