3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride

C16H7Br2Cl3N4O2 — CID 175324124

IUPAC3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride
SMILESO=C(Cl)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C16H7Br2Cl3N4O2/c17-9-5-7(19)4-8(14(21)26)13(9)23-16(27)11-6-12(18)24-25(11)15-10(20)2-1-3-22-15/h1-6H,(H,23,27)
InChIKeyDYFOZZVMVAVBJN-UHFFFAOYSA-N
MW553.43 g/mol
LogP5.73
Rot. Bonds4

About 3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride

3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride (PubChem CID 175324124) has the molecular formula C16H7Br2Cl3N4O2 and a molecular weight of 553.43 g/mol. Its IUPAC name is 3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride.

Molecular Properties

Compound Name3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride
PubChem CID175324124
Molecular FormulaC16H7Br2Cl3N4O2
Molecular Weight553.43 g/mol
Exact Mass549.80
IUPAC Name3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride
SMILESO=C(Cl)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C16H7Br2Cl3N4O2/c17-9-5-7(19)4-8(14(21)26)13(9)23-16(27)11-6-12(18)24-25(11)15-10(20)2-1-3-22-15/h1-6H,(H,23,27)
InChIKeyDYFOZZVMVAVBJN-UHFFFAOYSA-N
XLogP5.73
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.43
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride
CID 175324112
3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 66601493
N-[2-bromo-4-chloro-6-(methylcarbamoyl)phenyl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 58202211
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-(methoxycarbamoyl)phenyl]pyrazole-5-carboxamide
CID 141466648
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
CID 121248607
3-bromo-N-[2-bromo-4-chloro-6-[[1-(dimethylamino)-1-oxobutan-2-yl]oxycarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 71513222
3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-2,6-dichloro-N-methylpyridine-4-carboxamide
CID 10141961
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide
CID 134562069
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[[carbamoyl(methyl)amino]carbamoyl]phenyl]pyrazole-5-carboxamide
CID 158584707
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
3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-5-chlorobenzoyl chloride
CID 175539002

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride?
The IUPAC name of 3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride (CID 175324124) is 3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride.
What is the SMILES notation for 3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride?
The canonical SMILES for 3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride is O=C(Cl)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride?
The InChIKey is DYFOZZVMVAVBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Br2Cl3N4O2/c17-9-5-7(19)4-8(14(21)26)13(9)23-16(27)11-6-12(18)24-25(11)15-10(20)2-1-3-22-15/h1-6H,(H,23,27).
What are the key properties of 3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride?
3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride has a molecular weight of 553.43 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride is sourced from PubChem (CID 175324124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).