5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid

C21H15F3N2O3S — CID 86687364

IUPAC5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid
SMILESCn1ccc(-c2cc(C(F)(F)F)ccc2-c2cccc3cc(S(=O)(=O)O)ccc23)n1
InChIInChI=1S/C21H15F3N2O3S/c1-26-10-9-20(25-26)19-12-14(21(22,23)24)5-7-18(19)17-4-2-3-13-11-15(30(27,28)29)6-8-16(13)17/h2-12H,1H3,(H,27,28,29)
InChIKeyGASUXWUIJQRRBI-UHFFFAOYSA-N
MW432.42 g/mol
LogP5.17
Rot. Bonds3

About 5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid

5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid (PubChem CID 86687364) has the molecular formula C21H15F3N2O3S and a molecular weight of 432.42 g/mol. Its IUPAC name is 5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid
PubChem CID86687364
Molecular FormulaC21H15F3N2O3S
Molecular Weight432.42 g/mol
Exact Mass432.08
IUPAC Name5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid
SMILESCn1ccc(-c2cc(C(F)(F)F)ccc2-c2cccc3cc(S(=O)(=O)O)ccc23)n1
InChIInChI=1S/C21H15F3N2O3S/c1-26-10-9-20(25-26)19-12-14(21(22,23)24)5-7-18(19)17-4-2-3-13-11-15(30(27,28)29)6-8-16(13)17/h2-12H,1H3,(H,27,28,29)
InChIKeyGASUXWUIJQRRBI-UHFFFAOYSA-N
XLogP5.17
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid (CID 86687364) is 5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid is Cn1ccc(-c2cc(C(F)(F)F)ccc2-c2cccc3cc(S(=O)(=O)O)ccc23)n1.
What is the InChIKey of 5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid?
The InChIKey is GASUXWUIJQRRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3S/c1-26-10-9-20(25-26)19-12-14(21(22,23)24)5-7-18(19)17-4-2-3-13-11-15(30(27,28)29)6-8-16(13)17/h2-12H,1H3,(H,27,28,29).
What are the key properties of 5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid?
5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid has a molecular weight of 432.42 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 86687364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).