5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride

C16H10BrCl3N2OS — CID 58880293

IUPAC5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride
SMILESCCc1c(C(=O)Cl)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIInChI=1S/C16H10BrCl3N2OS/c1-2-9-14(16(20)23)21-22(11-4-3-8(18)7-10(11)19)15(9)12-5-6-13(17)24-12/h3-7H,2H2,1H3
InChIKeyHDZIIUBOTZUUMF-UHFFFAOYSA-N
MW464.60 g/mol
LogP6.61
Rot. Bonds4

About 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride

5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride (PubChem CID 58880293) has the molecular formula C16H10BrCl3N2OS and a molecular weight of 464.60 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride
PubChem CID58880293
Molecular FormulaC16H10BrCl3N2OS
Molecular Weight464.60 g/mol
Exact Mass461.88
IUPAC Name5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride
SMILESCCc1c(C(=O)Cl)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIInChI=1S/C16H10BrCl3N2OS/c1-2-9-14(16(20)23)21-22(11-4-3-8(18)7-10(11)19)15(9)12-5-6-13(17)24-12/h3-7H,2H2,1H3
InChIKeyHDZIIUBOTZUUMF-UHFFFAOYSA-N
XLogP6.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]ethenesulfonic acid
CID 151246039
N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 11547806
5-(5-bromothiophen-2-yl)-1-(4-chloro-2-methylphenyl)-4-ethylpyrazole-3-carbaldehyde
CID 143470365
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 11533915
ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
CID 45380504
1-(2,4-dichlorophenyl)-4-ethyl-5-(5-methylfuran-2-yl)pyrazole-3-carboxylic acid
CID 11494314
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate
CID 87607226
lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one
CID 161084059
[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate
CID 67237109
methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
CID 19356254

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride?
The IUPAC name of 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride (CID 58880293) is 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride is CCc1c(C(=O)Cl)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride?
The InChIKey is HDZIIUBOTZUUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl3N2OS/c1-2-9-14(16(20)23)21-22(11-4-3-8(18)7-10(11)19)15(9)12-5-6-13(17)24-12/h3-7H,2H2,1H3.
What are the key properties of 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride?
5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride has a molecular weight of 464.60 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride is sourced from PubChem (CID 58880293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).