3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid

C17H11BrCl2N2O2 — CID 91871341

IUPAC3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Br)cc2)nn1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H11BrCl2N2O2/c18-12-3-1-10(2-4-12)15-8-16(17(23)24)22(21-15)9-11-7-13(19)5-6-14(11)20/h1-8H,9H2,(H,23,24)
InChIKeyJLDBIOMYVLZASC-UHFFFAOYSA-N
MW426.10 g/mol
LogP5.37
Rot. Bonds4

About 3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid

3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 91871341) has the molecular formula C17H11BrCl2N2O2 and a molecular weight of 426.10 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID91871341
Molecular FormulaC17H11BrCl2N2O2
Molecular Weight426.10 g/mol
Exact Mass423.94
IUPAC Name3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Br)cc2)nn1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H11BrCl2N2O2/c18-12-3-1-10(2-4-12)15-8-16(17(23)24)22(21-15)9-11-7-13(19)5-6-14(11)20/h1-8H,9H2,(H,23,24)
InChIKeyJLDBIOMYVLZASC-UHFFFAOYSA-N
XLogP5.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.10
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-dichlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 91871347
1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylic acid
CID 91871325
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 91872719
3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid
CID 171559503
3-(3,4-dichlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761173
1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
CID 2988840
3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761141
3-(4-chloro-3-methylphenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761172
3-(3-chlorophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761196
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 22194824
3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide
CID 91871484

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid (CID 91871341) is 3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(Br)cc2)nn1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is JLDBIOMYVLZASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2N2O2/c18-12-3-1-10(2-4-12)15-8-16(17(23)24)22(21-15)9-11-7-13(19)5-6-14(11)20/h1-8H,9H2,(H,23,24).
What are the key properties of 3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid?
3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 426.10 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[(2,5-dichlorophenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 91871341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).