4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide

C21H23FN4O3S — CID 4222773

IUPAC4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H23FN4O3S/c1-2-3-20-19(21(27)26(25-20)17-8-6-16(22)7-9-17)14-24-13-12-15-4-10-18(11-5-15)30(23,28)29/h4-11,14,25H,2-3,12-13H2,1H3,(H2,23,28,29)/b24-14+
InChIKeyLCEPMXJASWIMDQ-ZVHZXABRSA-N
MW430.51 g/mol
LogP2.57
Rot. Bonds8

About 4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide

4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide (PubChem CID 4222773) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide
PubChem CID4222773
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H23FN4O3S/c1-2-3-20-19(21(27)26(25-20)17-8-6-16(22)7-9-17)14-24-13-12-15-4-10-18(11-5-15)30(23,28)29/h4-11,14,25H,2-3,12-13H2,1H3,(H2,23,28,29)/b24-14+
InChIKeyLCEPMXJASWIMDQ-ZVHZXABRSA-N
XLogP2.57
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide (CID 4222773) is 4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide?
The InChIKey is LCEPMXJASWIMDQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-2-3-20-19(21(27)26(25-20)17-8-6-16(22)7-9-17)14-24-13-12-15-4-10-18(11-5-15)30(23,28)29/h4-11,14,25H,2-3,12-13H2,1H3,(H2,23,28,29)/b24-14+.
What are the key properties of 4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide?
4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide has a molecular weight of 430.51 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4222773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).