1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid

C18H13BrCl2N2O2 — CID 3287725

IUPAC1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(Cl)c(Cl)c2)nn1-c1ccc(Br)cc1
InChIInChI=1S/C18H13BrCl2N2O2/c1-2-15-16(18(24)25)17(10-3-8-13(20)14(21)9-10)22-23(15)12-6-4-11(19)5-7-12/h3-9H,2H2,1H3,(H,24,25)
InChIKeyXDBHIIIFDBDIRJ-UHFFFAOYSA-N
MW440.12 g/mol
LogP5.87
Rot. Bonds4

About 1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid

1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid (PubChem CID 3287725) has the molecular formula C18H13BrCl2N2O2 and a molecular weight of 440.12 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid
PubChem CID3287725
Molecular FormulaC18H13BrCl2N2O2
Molecular Weight440.12 g/mol
Exact Mass437.95
IUPAC Name1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(Cl)c(Cl)c2)nn1-c1ccc(Br)cc1
InChIInChI=1S/C18H13BrCl2N2O2/c1-2-15-16(18(24)25)17(10-3-8-13(20)14(21)9-10)22-23(15)12-6-4-11(19)5-7-12/h3-9H,2H2,1H3,(H,24,25)
InChIKeyXDBHIIIFDBDIRJ-UHFFFAOYSA-N
XLogP5.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.12
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid (CID 3287725) is 1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid is CCc1c(C(=O)O)c(-c2ccc(Cl)c(Cl)c2)nn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid?
The InChIKey is XDBHIIIFDBDIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N2O2/c1-2-15-16(18(24)25)17(10-3-8-13(20)14(21)9-10)22-23(15)12-6-4-11(19)5-7-12/h3-9H,2H2,1H3,(H,24,25).
What are the key properties of 1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid?
1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid has a molecular weight of 440.12 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3287725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).