1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide

C16H18F2N4OS — CID 154653179

IUPAC1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide
SMILESCCCCn1cc(S(=O)Nc2c[nH]c3cc(F)c(F)cc23)c(C)n1
InChIInChI=1S/C16H18F2N4OS/c1-3-4-5-22-9-16(10(2)20-22)24(23)21-15-8-19-14-7-13(18)12(17)6-11(14)15/h6-9,19,21H,3-5H2,1-2H3
InChIKeyHGQDCVNYOIPEJU-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.89
Rot. Bonds6

About 1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide

1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide (PubChem CID 154653179) has the molecular formula C16H18F2N4OS and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide.

Molecular Properties

Compound Name1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide
PubChem CID154653179
Molecular FormulaC16H18F2N4OS
Molecular Weight352.41 g/mol
Exact Mass352.12
IUPAC Name1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide
SMILESCCCCn1cc(S(=O)Nc2c[nH]c3cc(F)c(F)cc23)c(C)n1
InChIInChI=1S/C16H18F2N4OS/c1-3-4-5-22-9-16(10(2)20-22)24(23)21-15-8-19-14-7-13(18)12(17)6-11(14)15/h6-9,19,21H,3-5H2,1-2H3
InChIKeyHGQDCVNYOIPEJU-UHFFFAOYSA-N
XLogP3.89
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide?
The IUPAC name of 1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide (CID 154653179) is 1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide.
What is the SMILES notation for 1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide?
The canonical SMILES for 1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide is CCCCn1cc(S(=O)Nc2c[nH]c3cc(F)c(F)cc23)c(C)n1.
What is the InChIKey of 1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide?
The InChIKey is HGQDCVNYOIPEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4OS/c1-3-4-5-22-9-16(10(2)20-22)24(23)21-15-8-19-14-7-13(18)12(17)6-11(14)15/h6-9,19,21H,3-5H2,1-2H3.
What are the key properties of 1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide?
1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide has a molecular weight of 352.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(5,6-difluoro-1H-indol-3-yl)-3-methylpyrazole-4-sulfinamide is sourced from PubChem (CID 154653179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).