(3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid

C15H13BrCl2N2O2S — CID 67592141

IUPAC(3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESC[C@H]1C(C(=O)O)=NN(c2ccc(Cl)cc2Cl)[C@@H]1C1CC=C(Br)S1
InChIInChI=1S/C15H13BrCl2N2O2S/c1-7-13(15(21)22)19-20(10-3-2-8(17)6-9(10)18)14(7)11-4-5-12(16)23-11/h2-3,5-7,11,14H,4H2,1H3,(H,21,22)/t7-,11?,14-/m0/s1
InChIKeyICMKSKRFOPVLOX-DDYSSNDLSA-N
MW436.16 g/mol
LogP5.00
Rot. Bonds3

About (3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid

(3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 67592141) has the molecular formula C15H13BrCl2N2O2S and a molecular weight of 436.16 g/mol. Its IUPAC name is (3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID67592141
Molecular FormulaC15H13BrCl2N2O2S
Molecular Weight436.16 g/mol
Exact Mass433.93
IUPAC Name(3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESC[C@H]1C(C(=O)O)=NN(c2ccc(Cl)cc2Cl)[C@@H]1C1CC=C(Br)S1
InChIInChI=1S/C15H13BrCl2N2O2S/c1-7-13(15(21)22)19-20(10-3-2-8(17)6-9(10)18)14(7)11-4-5-12(16)23-11/h2-3,5-7,11,14H,4H2,1H3,(H,21,22)/t7-,11?,14-/m0/s1
InChIKeyICMKSKRFOPVLOX-DDYSSNDLSA-N
XLogP5.00
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.16
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of (3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid (CID 67592141) is (3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid is C[C@H]1C(C(=O)O)=NN(c2ccc(Cl)cc2Cl)[C@@H]1C1CC=C(Br)S1.
What is the InChIKey of (3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is ICMKSKRFOPVLOX-DDYSSNDLSA-N. The full InChI is InChI=1S/C15H13BrCl2N2O2S/c1-7-13(15(21)22)19-20(10-3-2-8(17)6-9(10)18)14(7)11-4-5-12(16)23-11/h2-3,5-7,11,14H,4H2,1H3,(H,21,22)/t7-,11?,14-/m0/s1.
What are the key properties of (3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid?
(3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 436.16 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(5-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 67592141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).