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

C16H9BrCl2N2O2 — CID 5005528

IUPAC1-(4-bromophenyl)-3-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2Cl)nn1-c1ccc(Br)cc1
InChIInChI=1S/C16H9BrCl2N2O2/c17-9-1-4-11(5-2-9)21-15(16(22)23)8-14(20-21)12-6-3-10(18)7-13(12)19/h1-8H,(H,22,23)
InChIKeyMILCNIRRRIKDPP-UHFFFAOYSA-N
MW412.07 g/mol
LogP5.31
Rot. Bonds3

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

1-(4-bromophenyl)-3-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid (PubChem CID 5005528) has the molecular formula C16H9BrCl2N2O2 and a molecular weight of 412.07 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid
PubChem CID5005528
Molecular FormulaC16H9BrCl2N2O2
Molecular Weight412.07 g/mol
Exact Mass409.92
IUPAC Name1-(4-bromophenyl)-3-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2Cl)nn1-c1ccc(Br)cc1
InChIInChI=1S/C16H9BrCl2N2O2/c17-9-1-4-11(5-2-9)21-15(16(22)23)8-14(20-21)12-6-3-10(18)7-13(12)19/h1-8H,(H,22,23)
InChIKeyMILCNIRRRIKDPP-UHFFFAOYSA-N
XLogP5.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.07
LogP ≤ 55.31
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-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid (CID 5005528) is 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(Cl)cc2Cl)nn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid?
The InChIKey is MILCNIRRRIKDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrCl2N2O2/c17-9-1-4-11(5-2-9)21-15(16(22)23)8-14(20-21)12-6-3-10(18)7-13(12)19/h1-8H,(H,22,23).
What are the key properties of 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid?
1-(4-bromophenyl)-3-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid has a molecular weight of 412.07 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 5005528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).