(3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

C21H25BrCl2N4OS — CID 71213492

IUPAC(3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESCC[C@H]1C(C(=O)NN2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1C1CC(Br)=CS1
InChIInChI=1S/C21H25BrCl2N4OS/c1-2-15-19(21(29)26-27-8-4-3-5-9-27)25-28(17-7-6-14(23)11-16(17)24)20(15)18-10-13(22)12-30-18/h6-7,11-12,15,18,20H,2-5,8-10H2,1H3,(H,26,29)/t15-,18?,20-/m0/s1
InChIKeyLNALXENSGJUEFO-JSFUQZLZSA-N
MW532.34 g/mol
LogP5.82
Rot. Bonds5

About (3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

(3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 71213492) has the molecular formula C21H25BrCl2N4OS and a molecular weight of 532.34 g/mol. Its IUPAC name is (3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
PubChem CID71213492
Molecular FormulaC21H25BrCl2N4OS
Molecular Weight532.34 g/mol
Exact Mass530.03
IUPAC Name(3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESCC[C@H]1C(C(=O)NN2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1C1CC(Br)=CS1
InChIInChI=1S/C21H25BrCl2N4OS/c1-2-15-19(21(29)26-27-8-4-3-5-9-27)25-28(17-7-6-14(23)11-16(17)24)20(15)18-10-13(22)12-30-18/h6-7,11-12,15,18,20H,2-5,8-10H2,1H3,(H,26,29)/t15-,18?,20-/m0/s1
InChIKeyLNALXENSGJUEFO-JSFUQZLZSA-N
XLogP5.82
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.34
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (CID 71213492) is (3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is CC[C@H]1C(C(=O)NN2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1C1CC(Br)=CS1.
What is the InChIKey of (3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is LNALXENSGJUEFO-JSFUQZLZSA-N. The full InChI is InChI=1S/C21H25BrCl2N4OS/c1-2-15-19(21(29)26-27-8-4-3-5-9-27)25-28(17-7-6-14(23)11-16(17)24)20(15)18-10-13(22)12-30-18/h6-7,11-12,15,18,20H,2-5,8-10H2,1H3,(H,26,29)/t15-,18?,20-/m0/s1.
What are the key properties of (3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
(3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 532.34 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-bromo-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 71213492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).