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

C20H23Cl3N4OS — CID 71213508

IUPAC(3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)NN2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1C1CC=C(Cl)S1
InChIInChI=1S/C20H23Cl3N4OS/c1-12-18(20(28)25-26-9-3-2-4-10-26)24-27(15-6-5-13(21)11-14(15)22)19(12)16-7-8-17(23)29-16/h5-6,8,11-12,16,19H,2-4,7,9-10H2,1H3,(H,25,28)/t12-,16?,19-/m0/s1
InChIKeyAEGATHNSWMHPHK-RIIOYKDLSA-N
MW473.86 g/mol
LogP5.28
Rot. Bonds4

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

(3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 71213508) has the molecular formula C20H23Cl3N4OS and a molecular weight of 473.86 g/mol. Its IUPAC name is (3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
PubChem CID71213508
Molecular FormulaC20H23Cl3N4OS
Molecular Weight473.86 g/mol
Exact Mass472.07
IUPAC Name(3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)NN2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1C1CC=C(Cl)S1
InChIInChI=1S/C20H23Cl3N4OS/c1-12-18(20(28)25-26-9-3-2-4-10-26)24-27(15-6-5-13(21)11-14(15)22)19(12)16-7-8-17(23)29-16/h5-6,8,11-12,16,19H,2-4,7,9-10H2,1H3,(H,25,28)/t12-,16?,19-/m0/s1
InChIKeyAEGATHNSWMHPHK-RIIOYKDLSA-N
XLogP5.28
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.86
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (CID 71213508) is (3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is C[C@H]1C(C(=O)NN2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1C1CC=C(Cl)S1.
What is the InChIKey of (3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is AEGATHNSWMHPHK-RIIOYKDLSA-N. The full InChI is InChI=1S/C20H23Cl3N4OS/c1-12-18(20(28)25-26-9-3-2-4-10-26)24-27(15-6-5-13(21)11-14(15)22)19(12)16-7-8-17(23)29-16/h5-6,8,11-12,16,19H,2-4,7,9-10H2,1H3,(H,25,28)/t12-,16?,19-/m0/s1.
What are the key properties of (3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
(3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 473.86 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(5-chloro-2,3-dihydrothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 71213508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).