3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride

C18H11Br3Cl2N4O2 — CID 175538981

IUPAC3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride
SMILESCCN(C(=O)c1cc(Br)nn1-c1ncccc1Cl)c1c(Br)cc(Br)cc1C(=O)Cl
InChIInChI=1S/C18H11Br3Cl2N4O2/c1-2-26(15-10(16(23)28)6-9(19)7-11(15)20)18(29)13-8-14(21)25-27(13)17-12(22)4-3-5-24-17/h3-8H,2H2,1H3
InChIKeyFUGFCGXWGSOEDV-UHFFFAOYSA-N
MW625.93 g/mol
LogP6.25
Rot. Bonds5

About 3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride

3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride (PubChem CID 175538981) has the molecular formula C18H11Br3Cl2N4O2 and a molecular weight of 625.93 g/mol. Its IUPAC name is 3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride.

Molecular Properties

Compound Name3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride
PubChem CID175538981
Molecular FormulaC18H11Br3Cl2N4O2
Molecular Weight625.93 g/mol
Exact Mass621.78
IUPAC Name3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride
SMILESCCN(C(=O)c1cc(Br)nn1-c1ncccc1Cl)c1c(Br)cc(Br)cc1C(=O)Cl
InChIInChI=1S/C18H11Br3Cl2N4O2/c1-2-26(15-10(16(23)28)6-9(19)7-11(15)20)18(29)13-8-14(21)25-27(13)17-12(22)4-3-5-24-17/h3-8H,2H2,1H3
InChIKeyFUGFCGXWGSOEDV-UHFFFAOYSA-N
XLogP6.25
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.93
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-5-chlorobenzoyl chloride
CID 175539002
2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride
CID 175539000
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-N-ethylpyrazole-5-carboxamide
CID 155666892
2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-methylamino]-3,5-dichlorobenzoyl chloride
CID 175538991
N-acetyl-N-[2-[acetyl(ethyl)carbamoyl]-6-bromo-4-chlorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 156635325
N-acetyl-3-bromo-N-[2-bromo-4-chloro-6-[ethyl(methyl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 156635316
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[dimethylamino(ethyl)carbamoyl]phenyl]pyrazole-5-carboxamide
CID 134562069
[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]-ethylcarbamic acid
CID 89488386
5-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-cyclopropylamino]-3-chlorobenzoic acid
CID 175539030
methyl N-[[3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]-ethylamino]carbamate
CID 46865100
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(dimethylcarbamoyl)phenyl]-N-methylpyrazole-5-carboxamide
CID 155666900
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(diethylcarbamothioyl)phenyl]-N-methylpyrazole-5-carboxamide
CID 155666934

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride?
The IUPAC name of 3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride (CID 175538981) is 3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride.
What is the SMILES notation for 3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride?
The canonical SMILES for 3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride is CCN(C(=O)c1cc(Br)nn1-c1ncccc1Cl)c1c(Br)cc(Br)cc1C(=O)Cl.
What is the InChIKey of 3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride?
The InChIKey is FUGFCGXWGSOEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Br3Cl2N4O2/c1-2-26(15-10(16(23)28)6-9(19)7-11(15)20)18(29)13-8-14(21)25-27(13)17-12(22)4-3-5-24-17/h3-8H,2H2,1H3.
What are the key properties of 3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride?
3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride has a molecular weight of 625.93 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride is sourced from PubChem (CID 175538981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).