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

C18H11BrCl4N4O2 — CID 175539000

IUPAC2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride
SMILESCCN(C(=O)c1cc(Br)nn1-c1ncccc1Cl)c1c(Cl)cc(Cl)cc1C(=O)Cl
InChIInChI=1S/C18H11BrCl4N4O2/c1-2-26(15-10(16(23)28)6-9(20)7-12(15)22)18(29)13-8-14(19)25-27(13)17-11(21)4-3-5-24-17/h3-8H,2H2,1H3
InChIKeyBDIBCPCLOMMBOF-UHFFFAOYSA-N
MW537.03 g/mol
LogP6.04
Rot. Bonds5

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

2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride (PubChem CID 175539000) has the molecular formula C18H11BrCl4N4O2 and a molecular weight of 537.03 g/mol. Its IUPAC name is 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride.

Molecular Properties

Compound Name2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride
PubChem CID175539000
Molecular FormulaC18H11BrCl4N4O2
Molecular Weight537.03 g/mol
Exact Mass533.88
IUPAC Name2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride
SMILESCCN(C(=O)c1cc(Br)nn1-c1ncccc1Cl)c1c(Cl)cc(Cl)cc1C(=O)Cl
InChIInChI=1S/C18H11BrCl4N4O2/c1-2-26(15-10(16(23)28)6-9(20)7-12(15)22)18(29)13-8-14(19)25-27(13)17-11(21)4-3-5-24-17/h3-8H,2H2,1H3
InChIKeyBDIBCPCLOMMBOF-UHFFFAOYSA-N
XLogP6.04
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.03
LogP ≤ 56.04
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
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
3,5-dibromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]benzoyl chloride
CID 175538981
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
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
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-(methylcarbamoyl)phenyl]-N-methylpyrazole-5-carboxamide;3,5-dichloro-N-methyl-2-(methylamino)benzamide
CID 175051486
3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride
CID 175324124
3-bromo-1-(3-chloro-2-pyridinyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2,4,6-trichlorophenyl)pyrazole-5-carboxamide
CID 71813408

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride?
The IUPAC name of 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride (CID 175539000) is 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride.
What is the SMILES notation for 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride?
The canonical SMILES for 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride is CCN(C(=O)c1cc(Br)nn1-c1ncccc1Cl)c1c(Cl)cc(Cl)cc1C(=O)Cl.
What is the InChIKey of 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride?
The InChIKey is BDIBCPCLOMMBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl4N4O2/c1-2-26(15-10(16(23)28)6-9(20)7-12(15)22)18(29)13-8-14(19)25-27(13)17-11(21)4-3-5-24-17/h3-8H,2H2,1H3.
What are the key properties of 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride?
2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride has a molecular weight of 537.03 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]-ethylamino]-3,5-dichlorobenzoyl chloride is sourced from PubChem (CID 175539000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).