4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one

C14H18N2O3S — CID 90914504

IUPAC4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one
SMILESCCCCCc1[nH][nH]c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c1-2-3-5-10-12-13(14(17)16-15-12)20(18,19)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H2,15,16,17)
InChIKeyMADRHHGRTPNPEL-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.27
Rot. Bonds6

About 4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one

4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one (PubChem CID 90914504) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one
PubChem CID90914504
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one
SMILESCCCCCc1[nH][nH]c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c1-2-3-5-10-12-13(14(17)16-15-12)20(18,19)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H2,15,16,17)
InChIKeyMADRHHGRTPNPEL-UHFFFAOYSA-N
XLogP2.27
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one
CID 2049499
5-(Phenylsulfanylmethyl)-1,2-dihydropyrazol-3-one
CID 53320689
2-(benzenesulfonyl)-5-methyl-4-(2-methylprop-2-enyl)-1H-pyrazol-3-one
CID 2730489
Benzenesulfonyl-acetic acid hydrazide
CID 11378890
3-Methyl-4-(phenylthio)-1h-pyrazol-5-ol
CID 129770480
4-(Benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one
CID 90812411
1,3-Dimethyl-4-phenylsulfanyl-1H-pyrazol-5-ol
CID 101877913
5-(2-Methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one
CID 124035973
5-Isobutyl-4-phenylsulfonyl-1H-pyrazol-3(2H)-one
CID 139080134
4-(Benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 7559539
acetic acid N'-(2-benzenesulfonyl-acetyl)-hydrazide
CID 11402609
4-(benzenesulfonyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 12962406

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one (CID 90914504) is 4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one is CCCCCc1[nH][nH]c(=O)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one?
The InChIKey is MADRHHGRTPNPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-2-3-5-10-12-13(14(17)16-15-12)20(18,19)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H2,15,16,17).
What are the key properties of 4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one?
4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one has a molecular weight of 294.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-pentyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 90914504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).