1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole

C15H20N2O2S — CID 99120854

IUPAC1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole
SMILESCc1cnn(CCCCCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H20N2O2S/c1-14-12-16-17(13-14)10-6-3-7-11-20(18,19)15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
InChIKeyJPFRKBZWLHCDER-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.84
Rot. Bonds7

About 1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole

1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole (PubChem CID 99120854) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole.

Molecular Properties

Compound Name1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole
PubChem CID99120854
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole
SMILESCc1cnn(CCCCCS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H20N2O2S/c1-14-12-16-17(13-14)10-6-3-7-11-20(18,19)15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
InChIKeyJPFRKBZWLHCDER-UHFFFAOYSA-N
XLogP2.84
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-(benzenesulfonyl)ethyl]-1-(4-methylpyrazol-1-yl)propan-2-amine
CID 95318530
N-(benzenesulfonyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 47347568
N-[3-(4-methylpyrazol-1-yl)propyl]-1-phenylmethanesulfonamide
CID 22207231
(2R)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine
CID 95750526
(2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine
CID 95750525
N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328226
1-[2-(4-methylphenyl)sulfonylethyl]pyrazole-4-carboxylic acid
CID 91343019
3-(benzenesulfonylmethyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]furan-2-carboxamide
CID 126788090
2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-phenylcycloprop-2-ene-1-carboxamide
CID 91834868
1-(4-bromobutyl)-4-methylpyrazole
CID 60871748
(Z)-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3-diphenylprop-2-enamide
CID 19327946
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848

Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole?
The IUPAC name of 1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole (CID 99120854) is 1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole.
What is the SMILES notation for 1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole?
The canonical SMILES for 1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole is Cc1cnn(CCCCCS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole?
The InChIKey is JPFRKBZWLHCDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-14-12-16-17(13-14)10-6-3-7-11-20(18,19)15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3.
What are the key properties of 1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole?
1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole has a molecular weight of 292.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzenesulfonyl)pentyl]-4-methylpyrazole is sourced from PubChem (CID 99120854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).