XJUHHAWGWHJCSY-UHFFFAOYSA-N

Name: XJUHHAWGWHJCSY-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₉H₁₇F₇N₂O₅S — CID 118559973

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate

SMILESCOC(=O)C1(c2cccc(F)c2C)CCc2nn(CC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2C1

InChIInChI=1S/C19H17F7N2O5S/c1-10-12(4-3-5-13(10)20)17(16(29)32-2)7-6-14-11(8-17)15(28(27-14)9-18(21,22)23)33-34(30,31)19(24,25)26/h3-5H,6-9H2,1-2H3

InChIKeyXJUHHAWGWHJCSY-UHFFFAOYSA-N

MW518.41 g/mol

LogP3.72

Rot. Bonds5

About XJUHHAWGWHJCSY-UHFFFAOYSA-N

XJUHHAWGWHJCSY-UHFFFAOYSA-N (PubChem CID 118559973) has the molecular formula C₁₉H₁₇F₇N₂O₅S and a molecular weight of 518.41 g/mol. Its IUPAC name is methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate.

Molecular Properties

Compound Name	XJUHHAWGWHJCSY-UHFFFAOYSA-N
PubChem CID	118559973
Molecular Formula	C₁₉H₁₇F₇N₂O₅S
Molecular Weight	518.41 g/mol
Exact Mass	518.07
IUPAC Name	methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate
SMILES	COC(=O)C1(c2cccc(F)c2C)CCc2nn(CC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2C1
InChI	InChI=1S/C19H17F7N2O5S/c1-10-12(4-3-5-13(10)20)17(16(29)32-2)7-6-14-11(8-17)15(28(27-14)9-18(21,22)23)33-34(30,31)19(24,25)26/h3-5H,6-9H2,1-2H3
InChIKey	XJUHHAWGWHJCSY-UHFFFAOYSA-N
XLogP	3.72
TPSA	87.49 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.41
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of XJUHHAWGWHJCSY-UHFFFAOYSA-N?

The IUPAC name of XJUHHAWGWHJCSY-UHFFFAOYSA-N (CID 118559973) is methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate.

What is the SMILES notation for XJUHHAWGWHJCSY-UHFFFAOYSA-N?

The canonical SMILES for XJUHHAWGWHJCSY-UHFFFAOYSA-N is COC(=O)C1(c2cccc(F)c2C)CCc2nn(CC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2C1.

What is the InChIKey of XJUHHAWGWHJCSY-UHFFFAOYSA-N?

The InChIKey is XJUHHAWGWHJCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F7N2O5S/c1-10-12(4-3-5-13(10)20)17(16(29)32-2)7-6-14-11(8-17)15(28(27-14)9-18(21,22)23)33-34(30,31)19(24,25)26/h3-5H,6-9H2,1-2H3.

What are the key properties of XJUHHAWGWHJCSY-UHFFFAOYSA-N?

XJUHHAWGWHJCSY-UHFFFAOYSA-N has a molecular weight of 518.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for XJUHHAWGWHJCSY-UHFFFAOYSA-N is sourced from PubChem (CID 118559973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118559973 — identifiers, structure, computed properties (public domain)

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