ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid

C70H78N6O13S3 — CID 158017493

IUPACethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid
SMILESC=C(C)c1cc(-c2ccc(-c3ccc(CC)c(S(C)(=O)=O)c3)cc2)n(CC(=O)O)n1.CC(C)c1cc(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)n(CC(=O)O)n1.CCOC(=O)Cn1nc(C(C)C)cc1-c1ccc(-c2ccc(CC)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C25H30N2O4S.C23H24N2O4S.C22H24N2O5S/c1-6-18-8-13-21(14-24(18)32(5,29)30)19-9-11-20(12-10-19)23-15-22(17(3)4)26-27(23)16-25(28)31-7-2;1-5-16-6-11-19(12-22(16)30(4,28)29)17-7-9-18(10-8-17)21-13-20(15(2)3)24-25(21)14-23(26)27;1-14(2)19-11-20(24(23-19)12-22(26)27)16-6-4-15(5-7-16)17-8-9-18(13-25)21(10-17)30(3,28)29/h8-15,17H,6-7,16H2,1-5H3;6-13H,2,5,14H2,1,3-4H3,(H,26,27);4-11,14,25H,12-13H2,1-3H3,(H,26,27)
InChIKeyFFQNOFJNWDIGHK-UHFFFAOYSA-N
MW1307.62 g/mol
LogP12.49
Rot. Bonds22

About ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid

ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid (PubChem CID 158017493) has the molecular formula C70H78N6O13S3 and a molecular weight of 1307.62 g/mol. Its IUPAC name is ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Nameethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid
PubChem CID158017493
Molecular FormulaC70H78N6O13S3
Molecular Weight1307.62 g/mol
Exact Mass1306.48
IUPAC Nameethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid
SMILESC=C(C)c1cc(-c2ccc(-c3ccc(CC)c(S(C)(=O)=O)c3)cc2)n(CC(=O)O)n1.CC(C)c1cc(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)n(CC(=O)O)n1.CCOC(=O)Cn1nc(C(C)C)cc1-c1ccc(-c2ccc(CC)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C25H30N2O4S.C23H24N2O4S.C22H24N2O5S/c1-6-18-8-13-21(14-24(18)32(5,29)30)19-9-11-20(12-10-19)23-15-22(17(3)4)26-27(23)16-25(28)31-7-2;1-5-16-6-11-19(12-22(16)30(4,28)29)17-7-9-18(10-8-17)21-13-20(15(2)3)24-25(21)14-23(26)27;1-14(2)19-11-20(24(23-19)12-22(26)27)16-6-4-15(5-7-16)17-8-9-18(13-25)21(10-17)30(3,28)29/h8-15,17H,6-7,16H2,1-5H3;6-13H,2,5,14H2,1,3-4H3,(H,26,27);4-11,14,25H,12-13H2,1-3H3,(H,26,27)
InChIKeyFFQNOFJNWDIGHK-UHFFFAOYSA-N
XLogP12.49
TPSA277.01 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.62
LogP ≤ 512.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid?
The IUPAC name of ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid (CID 158017493) is ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid.
What is the SMILES notation for ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid?
The canonical SMILES for ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid is C=C(C)c1cc(-c2ccc(-c3ccc(CC)c(S(C)(=O)=O)c3)cc2)n(CC(=O)O)n1.CC(C)c1cc(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)n(CC(=O)O)n1.CCOC(=O)Cn1nc(C(C)C)cc1-c1ccc(-c2ccc(CC)c(S(C)(=O)=O)c2)cc1.
What is the InChIKey of ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid?
The InChIKey is FFQNOFJNWDIGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S.C23H24N2O4S.C22H24N2O5S/c1-6-18-8-13-21(14-24(18)32(5,29)30)19-9-11-20(12-10-19)23-15-22(17(3)4)26-27(23)16-25(28)31-7-2;1-5-16-6-11-19(12-22(16)30(4,28)29)17-7-9-18(10-8-17)21-13-20(15(2)3)24-25(21)14-23(26)27;1-14(2)19-11-20(24(23-19)12-22(26)27)16-6-4-15(5-7-16)17-8-9-18(13-25)21(10-17)30(3,28)29/h8-15,17H,6-7,16H2,1-5H3;6-13H,2,5,14H2,1,3-4H3,(H,26,27);4-11,14,25H,12-13H2,1-3H3,(H,26,27).
What are the key properties of ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid?
ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid has a molecular weight of 1307.62 g/mol, XLogP of 12.49, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 158017493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).