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

C15H11BrCl2N2O2S — CID 154075310

IUPAC3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
SMILESCc1cc(Br)c(C2CC(C(=O)O)=NN2c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C15H11BrCl2N2O2S/c1-7-4-9(16)14(23-7)13-6-11(15(21)22)19-20(13)12-3-2-8(17)5-10(12)18/h2-5,13H,6H2,1H3,(H,21,22)
InChIKeyDBGFIPGGNXHVIX-UHFFFAOYSA-N
MW434.14 g/mol
LogP5.52
Rot. Bonds3

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

3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 154075310) has the molecular formula C15H11BrCl2N2O2S and a molecular weight of 434.14 g/mol. Its IUPAC name is 3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID154075310
Molecular FormulaC15H11BrCl2N2O2S
Molecular Weight434.14 g/mol
Exact Mass431.91
IUPAC Name3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
SMILESCc1cc(Br)c(C2CC(C(=O)O)=NN2c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C15H11BrCl2N2O2S/c1-7-4-9(16)14(23-7)13-6-11(15(21)22)19-20(13)12-3-2-8(17)5-10(12)18/h2-5,13H,6H2,1H3,(H,21,22)
InChIKeyDBGFIPGGNXHVIX-UHFFFAOYSA-N
XLogP5.52
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.14
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
CID 154075312
2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 143723671
(3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657035
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-methyl-3,4-dihydropyrazole-5-carboxamide
CID 143394981
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide
CID 11339280
(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;methanesulfonic acid
CID 173125791
(3S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;methanesulfonic acid
CID 87639880
2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 71161115
N-(1-adamantyl)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 58326323
[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium
CID 143395109
3-(4-chlorophenyl)-N-cyclopropyl-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 58326291
(3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 89191488

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid (CID 154075310) is 3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid is Cc1cc(Br)c(C2CC(C(=O)O)=NN2c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is DBGFIPGGNXHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2N2O2S/c1-7-4-9(16)14(23-7)13-6-11(15(21)22)19-20(13)12-3-2-8(17)5-10(12)18/h2-5,13H,6H2,1H3,(H,21,22).
What are the key properties of 3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 434.14 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methylthiophen-2-yl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 154075310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).