1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

C17H12F3N3O2 — CID 90371046

IUPAC1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2[nH]ncc2c1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)12-2-1-7-21-16(12)15(25)6-5-14(24)10-3-4-13-11(8-10)9-22-23-13/h1-4,7-9H,5-6H2,(H,22,23)
InChIKeySSSNEJWJSOILJV-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.82
Rot. Bonds5

About 1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione

1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 90371046) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
PubChem CID90371046
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2[nH]ncc2c1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)12-2-1-7-21-16(12)15(25)6-5-14(24)10-3-4-13-11(8-10)9-22-23-13/h1-4,7-9H,5-6H2,(H,22,23)
InChIKeySSSNEJWJSOILJV-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione (CID 90371046) is 1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2[nH]ncc2c1.
What is the InChIKey of 1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
The InChIKey is SSSNEJWJSOILJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-17(19,20)12-2-1-7-21-16(12)15(25)6-5-14(24)10-3-4-13-11(8-10)9-22-23-13/h1-4,7-9H,5-6H2,(H,22,23).
What are the key properties of 1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione?
1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 347.30 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 90371046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).