methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate

C25H22ClN3O5S2 — CID 68655440

IUPACmethyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C25H22ClN3O5S2/c1-28(15-24(30)34-2)25(31)19-14-21(29(27-19)20-7-5-4-6-18(20)26)23-13-12-22(35-23)16-8-10-17(11-9-16)36(3,32)33/h4-14H,15H2,1-3H3
InChIKeyHXPWDVUGSNQUBN-UHFFFAOYSA-N
MW544.05 g/mol
LogP4.57
Rot. Bonds7

About methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate

methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate (PubChem CID 68655440) has the molecular formula C25H22ClN3O5S2 and a molecular weight of 544.05 g/mol. Its IUPAC name is methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate
PubChem CID68655440
Molecular FormulaC25H22ClN3O5S2
Molecular Weight544.05 g/mol
Exact Mass543.07
IUPAC Namemethyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C25H22ClN3O5S2/c1-28(15-24(30)34-2)25(31)19-14-21(29(27-19)20-7-5-4-6-18(20)26)23-13-12-22(35-23)16-8-10-17(11-9-16)36(3,32)33/h4-14H,15H2,1-3H3
InChIKeyHXPWDVUGSNQUBN-UHFFFAOYSA-N
XLogP4.57
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.05
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate (CID 68655440) is methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate is COC(=O)CN(C)C(=O)c1cc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate?
The InChIKey is HXPWDVUGSNQUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S2/c1-28(15-24(30)34-2)25(31)19-14-21(29(27-19)20-7-5-4-6-18(20)26)23-13-12-22(35-23)16-8-10-17(11-9-16)36(3,32)33/h4-14H,15H2,1-3H3.
What are the key properties of methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate?
methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate has a molecular weight of 544.05 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-chlorophenyl)-5-[5-(4-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]-methylamino]acetate is sourced from PubChem (CID 68655440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).