5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole

C19H22N2O2S2 — CID 158457104

IUPAC5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole
SMILESCCCCc1ccc(S(=O)(=O)Cc2cc(-c3cccs3)nn2C)cc1
InChIInChI=1S/C19H22N2O2S2/c1-3-4-6-15-8-10-17(11-9-15)25(22,23)14-16-13-18(20-21(16)2)19-7-5-12-24-19/h5,7-13H,3-4,6,14H2,1-2H3
InChIKeyPOBYYSCTYMLMFY-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.47
Rot. Bonds7

About 5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole

5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole (PubChem CID 158457104) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole.

Molecular Properties

Compound Name5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole
PubChem CID158457104
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Name5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole
SMILESCCCCc1ccc(S(=O)(=O)Cc2cc(-c3cccs3)nn2C)cc1
InChIInChI=1S/C19H22N2O2S2/c1-3-4-6-15-8-10-17(11-9-15)25(22,23)14-16-13-18(20-21(16)2)19-7-5-12-24-19/h5,7-13H,3-4,6,14H2,1-2H3
InChIKeyPOBYYSCTYMLMFY-UHFFFAOYSA-N
XLogP4.47
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole?
The IUPAC name of 5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole (CID 158457104) is 5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole.
What is the SMILES notation for 5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole?
The canonical SMILES for 5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole is CCCCc1ccc(S(=O)(=O)Cc2cc(-c3cccs3)nn2C)cc1.
What is the InChIKey of 5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole?
The InChIKey is POBYYSCTYMLMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-3-4-6-15-8-10-17(11-9-15)25(22,23)14-16-13-18(20-21(16)2)19-7-5-12-24-19/h5,7-13H,3-4,6,14H2,1-2H3.
What are the key properties of 5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole?
5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole has a molecular weight of 374.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butylphenyl)sulfonylmethyl]-1-methyl-3-thiophen-2-ylpyrazole is sourced from PubChem (CID 158457104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).