ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate

C24H23F2N3O6S — CID 68781065

IUPACethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIInChI=1S/C24H23F2N3O6S/c1-2-34-22(30)14-29-12-11-21(28-29)27-24(31)23(35-20-10-5-16(25)13-19(20)26)15-3-6-17(7-4-15)36(32,33)18-8-9-18/h3-7,10-13,18,23H,2,8-9,14H2,1H3,(H,27,28,31)
InChIKeyCXMAVQFFMNTNGI-UHFFFAOYSA-N
MW519.53 g/mol
LogP3.42
Rot. Bonds10

About ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate

ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate (PubChem CID 68781065) has the molecular formula C24H23F2N3O6S and a molecular weight of 519.53 g/mol. Its IUPAC name is ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate
PubChem CID68781065
Molecular FormulaC24H23F2N3O6S
Molecular Weight519.53 g/mol
Exact Mass519.13
IUPAC Nameethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIInChI=1S/C24H23F2N3O6S/c1-2-34-22(30)14-29-12-11-21(28-29)27-24(31)23(35-20-10-5-16(25)13-19(20)26)15-3-6-17(7-4-15)36(32,33)18-8-9-18/h3-7,10-13,18,23H,2,8-9,14H2,1H3,(H,27,28,31)
InChIKeyCXMAVQFFMNTNGI-UHFFFAOYSA-N
XLogP3.42
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate with MolForge

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Related Compounds

2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)-N-(1H-pyrazol-5-yl)propanamide
CID 24961240
2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1H-pyrazol-5-yl)acetamide
CID 25262588
2-(3-chloro-4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1H-pyrazol-5-yl)acetamide
CID 25262745
2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)acetamide
CID 25262746
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 56592530
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 66616539
2-(2,4-difluorophenoxy)-2-(4-piperidin-1-ylsulfonylphenyl)-N-(1H-pyrazol-5-yl)acetamide
CID 66619068
2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide
CID 67486482
2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1H-pyrazol-5-yl)acetamide
CID 67486544
6-[3-[[2-(4-Cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 68182453
Tert-butyl 6-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]pyridine-3-carboxylate
CID 68191135
2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)acetamide
CID 68776344

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate (CID 68781065) is ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate is CCOC(=O)Cn1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)n1.
What is the InChIKey of ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate?
The InChIKey is CXMAVQFFMNTNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O6S/c1-2-34-22(30)14-29-12-11-21(28-29)27-24(31)23(35-20-10-5-16(25)13-19(20)26)15-3-6-17(7-4-15)36(32,33)18-8-9-18/h3-7,10-13,18,23H,2,8-9,14H2,1H3,(H,27,28,31).
What are the key properties of ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate?
ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate has a molecular weight of 519.53 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 68781065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).