3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide

C16H20FN3O3S — CID 19931796

IUPAC3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(F)c(S(=O)(=O)c2c(C)cccc2C)n1
InChIInChI=1S/C16H20FN3O3S/c1-5-19(6-2)16(21)20-10-13(17)15(18-20)24(22,23)14-11(3)8-7-9-12(14)4/h7-10H,5-6H2,1-4H3
InChIKeySDVFQLFJTRJMDT-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.78
Rot. Bonds4

About 3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide

3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide (PubChem CID 19931796) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide
PubChem CID19931796
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(F)c(S(=O)(=O)c2c(C)cccc2C)n1
InChIInChI=1S/C16H20FN3O3S/c1-5-19(6-2)16(21)20-10-13(17)15(18-20)24(22,23)14-11(3)8-7-9-12(14)4/h7-10H,5-6H2,1-4H3
InChIKeySDVFQLFJTRJMDT-UHFFFAOYSA-N
XLogP2.78
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide?
The IUPAC name of 3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide (CID 19931796) is 3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide.
What is the SMILES notation for 3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide?
The canonical SMILES for 3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide is CCN(CC)C(=O)n1cc(F)c(S(=O)(=O)c2c(C)cccc2C)n1.
What is the InChIKey of 3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide?
The InChIKey is SDVFQLFJTRJMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c1-5-19(6-2)16(21)20-10-13(17)15(18-20)24(22,23)14-11(3)8-7-9-12(14)4/h7-10H,5-6H2,1-4H3.
What are the key properties of 3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide?
3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide is sourced from PubChem (CID 19931796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).