4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide

C18H14F3N3O4S — CID 172914484

IUPAC4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(C=O)c(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C18H14F3N3O4S/c1-28-15-7-2-10(8-14(15)19)17-13(9-25)16(18(20)21)23-24(17)11-3-5-12(6-4-11)29(22,26)27/h2-9,18H,1H3,(H2,22,26,27)
InChIKeyBVLFLALFDMKISM-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.08
Rot. Bonds6

About 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide

4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide (PubChem CID 172914484) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide
PubChem CID172914484
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(C=O)c(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C18H14F3N3O4S/c1-28-15-7-2-10(8-14(15)19)17-13(9-25)16(18(20)21)23-24(17)11-3-5-12(6-4-11)29(22,26)27/h2-9,18H,1H3,(H2,22,26,27)
InChIKeyBVLFLALFDMKISM-UHFFFAOYSA-N
XLogP3.08
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Deracoxib
CID 3058754
Unii-ywx923E9LD
CID 9802596
4-[5-(4-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9865547
4-[3-Difluoromethyl-5-(4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 9929697
4-[5-(3,4-Dimethoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10202758
4-[5-(2-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10272113
4-[5-(4-Methoxy-3-methyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10573666
4-[5-(4-Ethoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10787761
4-[5-(3,5-Difluoro-4-methoxy-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10835645
4-[5-(3-Ethyl-4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10836128
4-[5-(4-(111C)methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 54770966
1-(4-Aminosulfonylphenyl)-3-(4-methoxyphenyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15i)
CID 118855483

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide (CID 172914484) is 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide is COc1ccc(-c2c(C=O)c(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F.
What is the InChIKey of 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide?
The InChIKey is BVLFLALFDMKISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-28-15-7-2-10(8-14(15)19)17-13(9-25)16(18(20)21)23-24(17)11-3-5-12(6-4-11)29(22,26)27/h2-9,18H,1H3,(H2,22,26,27).
What are the key properties of 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide?
4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide has a molecular weight of 425.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-4-formylpyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 172914484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).