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

C14H9BrCl2N2O2S — CID 154075312

IUPAC3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(Cl)cc2Cl)C(c2sccc2Br)C1
InChIInChI=1S/C14H9BrCl2N2O2S/c15-8-3-4-22-13(8)12-6-10(14(20)21)18-19(12)11-2-1-7(16)5-9(11)17/h1-5,12H,6H2,(H,20,21)
InChIKeyKDYBOIXDPVXGFQ-UHFFFAOYSA-N
MW420.12 g/mol
LogP5.21
Rot. Bonds3

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

3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 154075312) has the molecular formula C14H9BrCl2N2O2S and a molecular weight of 420.12 g/mol. Its IUPAC name is 3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID154075312
Molecular FormulaC14H9BrCl2N2O2S
Molecular Weight420.12 g/mol
Exact Mass417.89
IUPAC Name3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(Cl)cc2Cl)C(c2sccc2Br)C1
InChIInChI=1S/C14H9BrCl2N2O2S/c15-8-3-4-22-13(8)12-6-10(14(20)21)18-19(12)11-2-1-7(16)5-9(11)17/h1-5,12H,6H2,(H,20,21)
InChIKeyKDYBOIXDPVXGFQ-UHFFFAOYSA-N
XLogP5.21
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.12
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid (CID 154075312) is 3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid is O=C(O)C1=NN(c2ccc(Cl)cc2Cl)C(c2sccc2Br)C1.
What is the InChIKey of 3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is KDYBOIXDPVXGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2O2S/c15-8-3-4-22-13(8)12-6-10(14(20)21)18-19(12)11-2-1-7(16)5-9(11)17/h1-5,12H,6H2,(H,20,21).
What are the key properties of 3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 420.12 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 154075312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).