5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one

C14H18N2O3S — CID 58453237

IUPAC5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one
SMILESCCCCc1ccc(S(=O)(=O)Cc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C14H18N2O3S/c1-2-3-4-11-5-7-13(8-6-11)20(18,19)10-12-9-14(17)16-15-12/h5-9H,2-4,10H2,1H3,(H2,15,16,17)
InChIKeyDVNPODVZGVAEIA-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.02
Rot. Bonds6

About 5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one

5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 58453237) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID58453237
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one
SMILESCCCCc1ccc(S(=O)(=O)Cc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C14H18N2O3S/c1-2-3-4-11-5-7-13(8-6-11)20(18,19)10-12-9-14(17)16-15-12/h5-9H,2-4,10H2,1H3,(H2,15,16,17)
InChIKeyDVNPODVZGVAEIA-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one (CID 58453237) is 5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one is CCCCc1ccc(S(=O)(=O)Cc2cc(=O)[nH][nH]2)cc1.
What is the InChIKey of 5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is DVNPODVZGVAEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-2-3-4-11-5-7-13(8-6-11)20(18,19)10-12-9-14(17)16-15-12/h5-9H,2-4,10H2,1H3,(H2,15,16,17).
What are the key properties of 5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one?
5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 294.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butylphenyl)sulfonylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 58453237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).