5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid

C16H11BrCl2N2O2S — CID 11503229

IUPAC5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIInChI=1S/C16H11BrCl2N2O2S/c1-2-9-14(16(22)23)20-21(11-4-3-8(18)7-10(11)19)15(9)12-5-6-13(17)24-12/h3-7H,2H2,1H3,(H,22,23)
InChIKeyKBABNPSGPBEZAH-UHFFFAOYSA-N
MW446.15 g/mol
LogP5.93
Rot. Bonds4

About 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid

5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid (PubChem CID 11503229) has the molecular formula C16H11BrCl2N2O2S and a molecular weight of 446.15 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid
PubChem CID11503229
Molecular FormulaC16H11BrCl2N2O2S
Molecular Weight446.15 g/mol
Exact Mass443.91
IUPAC Name5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIInChI=1S/C16H11BrCl2N2O2S/c1-2-9-14(16(22)23)20-21(11-4-3-8(18)7-10(11)19)15(9)12-5-6-13(17)24-12/h3-7H,2H2,1H3,(H,22,23)
InChIKeyKBABNPSGPBEZAH-UHFFFAOYSA-N
XLogP5.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.15
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid (CID 11503229) is 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid is CCc1c(C(=O)O)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-carboxylic acid?
The InChIKey is KBABNPSGPBEZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl2N2O2S/c1-2-9-14(16(22)23)20-21(11-4-3-8(18)7-10(11)19)15(9)12-5-6-13(17)24-12/h3-7H,2H2,1H3,(H,22,23).
What are the key properties of 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid?
5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylic acid has a molecular weight of 446.15 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 11503229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).