2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

C19H15F4N3O4S — CID 18914513

IUPAC2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1F
InChIInChI=1S/C19H15F4N3O4S/c1-10-2-3-12(8-14(10)20)16-17(11-4-6-13(7-5-11)31(24,29)30)25-26(9-15(27)28)18(16)19(21,22)23/h2-8H,9H2,1H3,(H,27,28)(H2,24,29,30)
InChIKeyULNOUKVILPMHIP-UHFFFAOYSA-N
MW457.41 g/mol
LogP3.42
Rot. Bonds5

About 2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 18914513) has the molecular formula C19H15F4N3O4S and a molecular weight of 457.41 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID18914513
Molecular FormulaC19H15F4N3O4S
Molecular Weight457.41 g/mol
Exact Mass457.07
IUPAC Name2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1F
InChIInChI=1S/C19H15F4N3O4S/c1-10-2-3-12(8-14(10)20)16-17(11-4-6-13(7-5-11)31(24,29)30)25-26(9-15(27)28)18(16)19(21,22)23/h2-8H,9H2,1H3,(H,27,28)(H2,24,29,30)
InChIKeyULNOUKVILPMHIP-UHFFFAOYSA-N
XLogP3.42
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 18914513) is 2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is ULNOUKVILPMHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O4S/c1-10-2-3-12(8-14(10)20)16-17(11-4-6-13(7-5-11)31(24,29)30)25-26(9-15(27)28)18(16)19(21,22)23/h2-8H,9H2,1H3,(H,27,28)(H2,24,29,30).
What are the key properties of 2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 457.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methylphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 18914513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).