4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide

C19H19FN4O3S — CID 1202993

IUPAC4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H19FN4O3S/c1-13-18(19(25)24(22-13)16-8-4-14(20)5-9-16)12-21-15-6-10-17(11-7-15)28(26,27)23(2)3/h4-12,22H,1-3H3/b21-12+
InChIKeyBGYDJPTYMCDMIT-CIAFOILYSA-N
MW402.45 g/mol
LogP2.61
Rot. Bonds5

About 4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide

4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide (PubChem CID 1202993) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
PubChem CID1202993
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Name4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C19H19FN4O3S/c1-13-18(19(25)24(22-13)16-8-4-14(20)5-9-16)12-21-15-6-10-17(11-7-15)28(26,27)23(2)3/h4-12,22H,1-3H3/b21-12+
InChIKeyBGYDJPTYMCDMIT-CIAFOILYSA-N
XLogP2.61
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
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-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide (CID 1202993) is 4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide is Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is BGYDJPTYMCDMIT-CIAFOILYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-13-18(19(25)24(22-13)16-8-4-14(20)5-9-16)12-21-15-6-10-17(11-7-15)28(26,27)23(2)3/h4-12,22H,1-3H3/b21-12+.
What are the key properties of 4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide?
4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 402.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 1202993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).