2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate

C48H58N6O8S2 — CID 157460030

IUPAC2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate
SMILESCCc1ccc(-c2ccc(-c3cc(C)nn3CC(=O)OCCN(C)C)cc2)cc1S(C)(=O)=O.Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(=O)OCCN(C)C)n1
InChIInChI=1S/C25H31N3O4S.C23H27N3O4S/c1-6-19-7-12-22(16-24(19)33(5,30)31)20-8-10-21(11-9-20)23-15-18(2)26-28(23)17-25(29)32-14-13-27(3)4;1-17-14-22(26(24-17)16-23(27)30-13-12-25(2)3)19-10-8-18(9-11-19)20-6-5-7-21(15-20)31(4,28)29/h7-12,15-16H,6,13-14,17H2,1-5H3;5-11,14-15H,12-13,16H2,1-4H3
InChIKeyBTUSRWFCCMUJRA-UHFFFAOYSA-N
MW911.16 g/mol
LogP6.63
Rot. Bonds17

About 2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate

2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate (PubChem CID 157460030) has the molecular formula C48H58N6O8S2 and a molecular weight of 911.16 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate
PubChem CID157460030
Molecular FormulaC48H58N6O8S2
Molecular Weight911.16 g/mol
Exact Mass910.38
IUPAC Name2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate
SMILESCCc1ccc(-c2ccc(-c3cc(C)nn3CC(=O)OCCN(C)C)cc2)cc1S(C)(=O)=O.Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(=O)OCCN(C)C)n1
InChIInChI=1S/C25H31N3O4S.C23H27N3O4S/c1-6-19-7-12-22(16-24(19)33(5,30)31)20-8-10-21(11-9-20)23-15-18(2)26-28(23)17-25(29)32-14-13-27(3)4;1-17-14-22(26(24-17)16-23(27)30-13-12-25(2)3)19-10-8-18(9-11-19)20-6-5-7-21(15-20)31(4,28)29/h7-12,15-16H,6,13-14,17H2,1-5H3;5-11,14-15H,12-13,16H2,1-4H3
InChIKeyBTUSRWFCCMUJRA-UHFFFAOYSA-N
XLogP6.63
TPSA163.00 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.16
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pagibaximab
CID 89792952
2-(Diethylamino)ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71726503
2-(Dimethylamino)ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71726631
2-[5-(2-Methylsulfonyl-4-phenylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 89782737
2-(dimethylamino)ethyl 2-(5-(3'-(methylsulfonyl)biphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 89782856
2-(dimethylamino)ethyl 2-(5-(5-(3-(methylsulfonyl)phenyl)thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 89782860
methylthiomethyl 2-(5-(3'-(methylsulfonyl)biphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 89782949
ethyl 2-(5-(5-(3-(methylsulfonyl)phenyl)thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 89783120
Ethyl 2-[5-(2-methylsulfonyl-4-phenylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 89783156
2-(Dimethylamino)ethyl 2-[5-[4-(3-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 89792847
2-(Dimethylamino)ethyl 2-[5-[4-(3-ethylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 89792848
Ethyl 2-[4-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 89792949

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate (CID 157460030) is 2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate is CCc1ccc(-c2ccc(-c3cc(C)nn3CC(=O)OCCN(C)C)cc2)cc1S(C)(=O)=O.Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(=O)OCCN(C)C)n1.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate?
The InChIKey is BTUSRWFCCMUJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S.C23H27N3O4S/c1-6-19-7-12-22(16-24(19)33(5,30)31)20-8-10-21(11-9-20)23-15-18(2)26-28(23)17-25(29)32-14-13-27(3)4;1-17-14-22(26(24-17)16-23(27)30-13-12-25(2)3)19-10-8-18(9-11-19)20-6-5-7-21(15-20)31(4,28)29/h7-12,15-16H,6,13-14,17H2,1-5H3;5-11,14-15H,12-13,16H2,1-4H3.
What are the key properties of 2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate?
2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate has a molecular weight of 911.16 g/mol, XLogP of 6.63, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-methylpyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 157460030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).