N-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H15BrCl2F3N5O3S — CID 72549268

IUPACN-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCS(=O)NC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C20H15BrCl2F3N5O3S/c1-2-6-35(34)30-18(32)11-7-10(22)8-12(21)16(11)28-19(33)14-9-15(20(24,25)26)29-31(14)17-13(23)4-3-5-27-17/h3-5,7-9H,2,6H2,1H3,(H,28,33)(H,30,32)
InChIKeyZLQKUNWKZNIWJG-UHFFFAOYSA-N
MW613.24 g/mol
LogP5.41
Rot. Bonds7

About N-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 72549268) has the molecular formula C20H15BrCl2F3N5O3S and a molecular weight of 613.24 g/mol. Its IUPAC name is N-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID72549268
Molecular FormulaC20H15BrCl2F3N5O3S
Molecular Weight613.24 g/mol
Exact Mass610.94
IUPAC NameN-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCS(=O)NC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C20H15BrCl2F3N5O3S/c1-2-6-35(34)30-18(32)11-7-10(22)8-12(21)16(11)28-19(33)14-9-15(20(24,25)26)29-31(14)17-13(23)4-3-5-27-17/h3-5,7-9H,2,6H2,1H3,(H,28,33)(H,30,32)
InChIKeyZLQKUNWKZNIWJG-UHFFFAOYSA-N
XLogP5.41
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.24
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(ethylsulfanylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 72547850
5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride
CID 118471380
N-[2-bromo-4-chloro-6-(methylcarbamoyl)phenyl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 58202211
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58899289
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90356835
N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 139391840
N-[1-bromo-3-(methylcarbamoyl)naphthalen-2-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59514625
N-[4-bromo-2-(butan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 163880383
3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride
CID 175324124
N-[2-[2-(amino-ethyl-oxo-λ6-sulfanylidene)ethylcarbamoyl]-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 91015516
N-[4-chloro-2-methyl-6-(thietan-3-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59393596
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CID 163641538

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 72549268) is N-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCS(=O)NC(=O)c1cc(Cl)cc(Br)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of N-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ZLQKUNWKZNIWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrCl2F3N5O3S/c1-2-6-35(34)30-18(32)11-7-10(22)8-12(21)16(11)28-19(33)14-9-15(20(24,25)26)29-31(14)17-13(23)4-3-5-27-17/h3-5,7-9H,2,6H2,1H3,(H,28,33)(H,30,32).
What are the key properties of N-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 613.24 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-chloro-6-(propylsulfinylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 72549268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).