2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid

C16H12BrClN2O2 — CID 118432101

IUPAC2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(Br)cc2)C(c2ccccc2Cl)C1
InChIInChI=1S/C16H12BrClN2O2/c17-10-5-7-11(8-6-10)20-15(9-14(19-20)16(21)22)12-3-1-2-4-13(12)18/h1-8,15H,9H2,(H,21,22)
InChIKeyOIESOYQHCVURIO-UHFFFAOYSA-N
MW379.64 g/mol
LogP4.49
Rot. Bonds3

About 2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid

2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 118432101) has the molecular formula C16H12BrClN2O2 and a molecular weight of 379.64 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID118432101
Molecular FormulaC16H12BrClN2O2
Molecular Weight379.64 g/mol
Exact Mass377.98
IUPAC Name2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(Br)cc2)C(c2ccccc2Cl)C1
InChIInChI=1S/C16H12BrClN2O2/c17-10-5-7-11(8-6-10)20-15(9-14(19-20)16(21)22)12-3-1-2-4-13(12)18/h1-8,15H,9H2,(H,21,22)
InChIKeyOIESOYQHCVURIO-UHFFFAOYSA-N
XLogP4.49
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.64
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid (CID 118432101) is 2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid is O=C(O)C1=NN(c2ccc(Br)cc2)C(c2ccccc2Cl)C1.
What is the InChIKey of 2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is OIESOYQHCVURIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O2/c17-10-5-7-11(8-6-10)20-15(9-14(19-20)16(21)22)12-3-1-2-4-13(12)18/h1-8,15H,9H2,(H,21,22).
What are the key properties of 2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 379.64 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(2-chlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 118432101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).