5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide

C20H17Cl3N4O2S — CID 58880336

IUPAC5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCC2=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIInChI=1S/C20H17Cl3N4O2S/c1-11-18(20(29)25-26-9-3-2-4-17(26)28)24-27(14-6-5-12(21)10-13(14)22)19(11)15-7-8-16(23)30-15/h5-8,10H,2-4,9H2,1H3,(H,25,29)
InChIKeyOHEBWBBAYCCXJZ-UHFFFAOYSA-N
MW483.81 g/mol
LogP5.53
Rot. Bonds4

About 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide

5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide (PubChem CID 58880336) has the molecular formula C20H17Cl3N4O2S and a molecular weight of 483.81 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide
PubChem CID58880336
Molecular FormulaC20H17Cl3N4O2S
Molecular Weight483.81 g/mol
Exact Mass482.01
IUPAC Name5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCC2=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIInChI=1S/C20H17Cl3N4O2S/c1-11-18(20(29)25-26-9-3-2-4-17(26)28)24-27(14-6-5-12(21)10-13(14)22)19(11)15-7-8-16(23)30-15/h5-8,10H,2-4,9H2,1H3,(H,25,29)
InChIKeyOHEBWBBAYCCXJZ-UHFFFAOYSA-N
XLogP5.53
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.81
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide (CID 58880336) is 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide is Cc1c(C(=O)NN2CCCCC2=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide?
The InChIKey is OHEBWBBAYCCXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4O2S/c1-11-18(20(29)25-26-9-3-2-4-17(26)28)24-27(14-6-5-12(21)10-13(14)22)19(11)15-7-8-16(23)30-15/h5-8,10H,2-4,9H2,1H3,(H,25,29).
What are the key properties of 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide?
5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide has a molecular weight of 483.81 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 58880336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).