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

C15H8Cl3F3N2O2S — CID 57435479

IUPAC3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)s2)C1C(F)(F)F
InChIInChI=1S/C15H8Cl3F3N2O2S/c16-6-1-2-8(7(17)5-6)23-13(9-3-4-10(18)26-9)11(15(19,20)21)12(22-23)14(24)25/h1-5,11,13H,(H,24,25)
InChIKeyRQBCUNXLXIIYOC-UHFFFAOYSA-N
MW443.66 g/mol
LogP5.89
Rot. Bonds3

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

3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 57435479) has the molecular formula C15H8Cl3F3N2O2S and a molecular weight of 443.66 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID57435479
Molecular FormulaC15H8Cl3F3N2O2S
Molecular Weight443.66 g/mol
Exact Mass441.93
IUPAC Name3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)s2)C1C(F)(F)F
InChIInChI=1S/C15H8Cl3F3N2O2S/c16-6-1-2-8(7(17)5-6)23-13(9-3-4-10(18)26-9)11(15(19,20)21)12(22-23)14(24)25/h1-5,11,13H,(H,24,25)
InChIKeyRQBCUNXLXIIYOC-UHFFFAOYSA-N
XLogP5.89
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.66
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 69111837
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 15986551
(3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride
CID 87698782
(3S,4R)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 66705688
[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-pentylazanium;ethane
CID 143395117
(3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride
CID 87775218
(3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 67592141
1-[(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]ethanone
CID 143395374
[[3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]amino]-methyl-dipropylazanium
CID 143395073
3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide
CID 69334565
methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate
CID 143395022
(3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride
CID 89258274

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid (CID 57435479) is 3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid is O=C(O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)s2)C1C(F)(F)F.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is RQBCUNXLXIIYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3F3N2O2S/c16-6-1-2-8(7(17)5-6)23-13(9-3-4-10(18)26-9)11(15(19,20)21)12(22-23)14(24)25/h1-5,11,13H,(H,24,25).
What are the key properties of 3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid?
3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 443.66 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 57435479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).