N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide

C18H18F5N5O2S — CID 22205233

IUPACN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
SMILESCCn1ncc(S(=O)(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c1C
InChIInChI=1S/C18H18F5N5O2S/c1-5-27-9(3)12(6-24-27)31(29,30)26-18-8(2)25-28(10(18)4)7-11-13(19)15(21)17(23)16(22)14(11)20/h6,26H,5,7H2,1-4H3
InChIKeyGMHVBEGQGDJKSG-UHFFFAOYSA-N
MW463.43 g/mol
LogP3.57
Rot. Bonds6

About N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide (PubChem CID 22205233) has the molecular formula C18H18F5N5O2S and a molecular weight of 463.43 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
PubChem CID22205233
Molecular FormulaC18H18F5N5O2S
Molecular Weight463.43 g/mol
Exact Mass463.11
IUPAC NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
SMILESCCn1ncc(S(=O)(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c1C
InChIInChI=1S/C18H18F5N5O2S/c1-5-27-9(3)12(6-24-27)31(29,30)26-18-8(2)25-28(10(18)4)7-11-13(19)15(21)17(23)16(22)14(11)20/h6,26H,5,7H2,1-4H3
InChIKeyGMHVBEGQGDJKSG-UHFFFAOYSA-N
XLogP3.57
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide (CID 22205233) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide is CCn1ncc(S(=O)(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c1C.
What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide?
The InChIKey is GMHVBEGQGDJKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N5O2S/c1-5-27-9(3)12(6-24-27)31(29,30)26-18-8(2)25-28(10(18)4)7-11-13(19)15(21)17(23)16(22)14(11)20/h6,26H,5,7H2,1-4H3.
What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide?
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide has a molecular weight of 463.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 22205233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).