(2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid

C20H18F3N3O5S — CID 24754915

IUPAC(2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NO[C@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C20H18F3N3O5S/c1-12-3-5-14(6-4-12)17-11-18(20(21,22)23)24-26(17)15-7-9-16(10-8-15)32(29,30)25-31-13(2)19(27)28/h3-11,13,25H,1-2H3,(H,27,28)/t13-/m1/s1
InChIKeyWIENENPMVANVOX-CYBMUJFWSA-N
MW469.44 g/mol
LogP3.55
Rot. Bonds7

About (2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid

(2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid (PubChem CID 24754915) has the molecular formula C20H18F3N3O5S and a molecular weight of 469.44 g/mol. Its IUPAC name is (2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid
PubChem CID24754915
Molecular FormulaC20H18F3N3O5S
Molecular Weight469.44 g/mol
Exact Mass469.09
IUPAC Name(2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NO[C@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C20H18F3N3O5S/c1-12-3-5-14(6-4-12)17-11-18(20(21,22)23)24-26(17)15-7-9-16(10-8-15)32(29,30)25-31-13(2)19(27)28/h3-11,13,25H,1-2H3,(H,27,28)/t13-/m1/s1
InChIKeyWIENENPMVANVOX-CYBMUJFWSA-N
XLogP3.55
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
CID 10094605
5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 167541244
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-2-nitroacetamide
CID 10389876
ethyl 3-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]propanoate
CID 166668002
4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58612402
[3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58612406
N,N-dimethyl-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]acetamide;N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;methane
CID 158644090
2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid
CID 71572310
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
2-[2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]anilino]propanoic acid
CID 11562466
[4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 86603874

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid?
The IUPAC name of (2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid (CID 24754915) is (2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid?
The canonical SMILES for (2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NO[C@H](C)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid?
The InChIKey is WIENENPMVANVOX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18F3N3O5S/c1-12-3-5-14(6-4-12)17-11-18(20(21,22)23)24-26(17)15-7-9-16(10-8-15)32(29,30)25-31-13(2)19(27)28/h3-11,13,25H,1-2H3,(H,27,28)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid?
(2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid has a molecular weight of 469.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]oxypropanoic acid is sourced from PubChem (CID 24754915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).