4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide

C14H14BrF2N3O3S — CID 19931803

IUPAC4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(Br)c(S(=O)(=O)c2c(F)cccc2F)n1
InChIInChI=1S/C14H14BrF2N3O3S/c1-3-19(4-2)14(21)20-8-9(15)13(18-20)24(22,23)12-10(16)6-5-7-11(12)17/h5-8H,3-4H2,1-2H3
InChIKeyYXWGKRBUNRPKAD-UHFFFAOYSA-N
MW422.25 g/mol
LogP3.07
Rot. Bonds4

About 4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide

4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide (PubChem CID 19931803) has the molecular formula C14H14BrF2N3O3S and a molecular weight of 422.25 g/mol. Its IUPAC name is 4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide.

Molecular Properties

Compound Name4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide
PubChem CID19931803
Molecular FormulaC14H14BrF2N3O3S
Molecular Weight422.25 g/mol
Exact Mass420.99
IUPAC Name4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(Br)c(S(=O)(=O)c2c(F)cccc2F)n1
InChIInChI=1S/C14H14BrF2N3O3S/c1-3-19(4-2)14(21)20-8-9(15)13(18-20)24(22,23)12-10(16)6-5-7-11(12)17/h5-8H,3-4H2,1-2H3
InChIKeyYXWGKRBUNRPKAD-UHFFFAOYSA-N
XLogP3.07
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide?
The IUPAC name of 4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide (CID 19931803) is 4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide.
What is the SMILES notation for 4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide?
The canonical SMILES for 4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide is CCN(CC)C(=O)n1cc(Br)c(S(=O)(=O)c2c(F)cccc2F)n1.
What is the InChIKey of 4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide?
The InChIKey is YXWGKRBUNRPKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2N3O3S/c1-3-19(4-2)14(21)20-8-9(15)13(18-20)24(22,23)12-10(16)6-5-7-11(12)17/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide?
4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide has a molecular weight of 422.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,6-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide is sourced from PubChem (CID 19931803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).