2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one

C21H23ClN4O2S — CID 46269234

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C21H23ClN4O2S/c1-13-7-9-25(10-8-13)19(27)11-17-14(2)24-26(20(17)28)21-23-18(12-29-21)15-3-5-16(22)6-4-15/h3-6,12-13,24H,7-11H2,1-2H3
InChIKeyDLRKLLWPISRXFJ-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.05
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one (PubChem CID 46269234) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one
PubChem CID46269234
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)N1CCC(C)CC1
InChIInChI=1S/C21H23ClN4O2S/c1-13-7-9-25(10-8-13)19(27)11-17-14(2)24-26(20(17)28)21-23-18(12-29-21)15-3-5-16(22)6-4-15/h3-6,12-13,24H,7-11H2,1-2H3
InChIKeyDLRKLLWPISRXFJ-UHFFFAOYSA-N
XLogP4.05
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one (CID 46269234) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)N1CCC(C)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one?
The InChIKey is DLRKLLWPISRXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-13-7-9-25(10-8-13)19(27)11-17-14(2)24-26(20(17)28)21-23-18(12-29-21)15-3-5-16(22)6-4-15/h3-6,12-13,24H,7-11H2,1-2H3.
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one has a molecular weight of 430.96 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 46269234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).