5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate

C19H16F3N3O7S — CID 175283809

IUPAC5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate
SMILESCc1c(N)cc(C(=O)O)cc1C(=O)O.O=S(=O)(Oc1ccn(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C10H7F3N2O3S.C9H9NO4/c11-10(12,13)19(16,17)18-9-6-7-15(14-9)8-4-2-1-3-5-8;1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h1-7H;2-3H,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyZUYLLXKNUWGZMI-UHFFFAOYSA-N
MW487.41 g/mol
LogP3.07
Rot. Bonds5

About 5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate

5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate (PubChem CID 175283809) has the molecular formula C19H16F3N3O7S and a molecular weight of 487.41 g/mol. Its IUPAC name is 5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate
PubChem CID175283809
Molecular FormulaC19H16F3N3O7S
Molecular Weight487.41 g/mol
Exact Mass487.07
IUPAC Name5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate
SMILESCc1c(N)cc(C(=O)O)cc1C(=O)O.O=S(=O)(Oc1ccn(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C10H7F3N2O3S.C9H9NO4/c11-10(12,13)19(16,17)18-9-6-7-15(14-9)8-4-2-1-3-5-8;1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h1-7H;2-3H,10H2,1H3,(H,11,12)(H,13,14)
InChIKeyZUYLLXKNUWGZMI-UHFFFAOYSA-N
XLogP3.07
TPSA161.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate?
The IUPAC name of 5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate (CID 175283809) is 5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for 5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate?
The canonical SMILES for 5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate is Cc1c(N)cc(C(=O)O)cc1C(=O)O.O=S(=O)(Oc1ccn(-c2ccccc2)n1)C(F)(F)F.
What is the InChIKey of 5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate?
The InChIKey is ZUYLLXKNUWGZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O3S.C9H9NO4/c11-10(12,13)19(16,17)18-9-6-7-15(14-9)8-4-2-1-3-5-8;1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h1-7H;2-3H,10H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate?
5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate has a molecular weight of 487.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methylbenzene-1,3-dicarboxylic acid;(1-phenylpyrazol-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 175283809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).