3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C17H13Br2Cl2N5O2S — CID 151227796

IUPAC3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(S(C)(=O)=NBr)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C17H13Br2Cl2N5O2S/c1-9-6-10(20)7-13(29(2,28)25-19)15(9)23-17(27)12-8-14(18)24-26(12)16-11(21)4-3-5-22-16/h3-8H,1-2H3,(H,23,27)
InChIKeyNNQCYAGZMMKSDE-UHFFFAOYSA-N
MW582.11 g/mol
LogP5.66
Rot. Bonds4

About 3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 151227796) has the molecular formula C17H13Br2Cl2N5O2S and a molecular weight of 582.11 g/mol. Its IUPAC name is 3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID151227796
Molecular FormulaC17H13Br2Cl2N5O2S
Molecular Weight582.11 g/mol
Exact Mass578.85
IUPAC Name3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(S(C)(=O)=NBr)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C17H13Br2Cl2N5O2S/c1-9-6-10(20)7-13(29(2,28)25-19)15(9)23-17(27)12-8-14(18)24-26(12)16-11(21)4-3-5-22-16/h3-8H,1-2H3,(H,23,27)
InChIKeyNNQCYAGZMMKSDE-UHFFFAOYSA-N
XLogP5.66
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.11
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[4-chloro-2-methyl-6-[S-methyl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 139391701
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
CID 121248607
3-bromo-N-(4-chloro-2-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 141285430
[(E)-[amino-(2-methylphenyl)methylidene]amino] 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoate
CID 71724082
3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 150047595
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid
CID 67468671
2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride
CID 175324112
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide
CID 163577544
[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid
CID 122526177
3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 175484514
2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid
CID 146015219
3-bromo-N-[4-chloro-2-methyl-6-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 71723930

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 151227796) is 3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(S(C)(=O)=NBr)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is NNQCYAGZMMKSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2Cl2N5O2S/c1-9-6-10(20)7-13(29(2,28)25-19)15(9)23-17(27)12-8-14(18)24-26(12)16-11(21)4-3-5-22-16/h3-8H,1-2H3,(H,23,27).
What are the key properties of 3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 582.11 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(N-bromo-S-methylsulfonimidoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 151227796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).