6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid

C19H17FN2O3 — CID 86698831

IUPAC6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2cc(F)c(-c3ccc(C4CCOCC4)cc3)cc12
InChIInChI=1S/C19H17FN2O3/c20-16-10-17-15(18(19(23)24)22-21-17)9-14(16)13-3-1-11(2-4-13)12-5-7-25-8-6-12/h1-4,9-10,12H,5-8H2,(H,21,22)(H,23,24)
InChIKeyGNKQZCNAILTBIK-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.96
Rot. Bonds3

About 6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid

6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid (PubChem CID 86698831) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is 6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid
PubChem CID86698831
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2cc(F)c(-c3ccc(C4CCOCC4)cc3)cc12
InChIInChI=1S/C19H17FN2O3/c20-16-10-17-15(18(19(23)24)22-21-17)9-14(16)13-3-1-11(2-4-13)12-5-7-25-8-6-12/h1-4,9-10,12H,5-8H2,(H,21,22)(H,23,24)
InChIKeyGNKQZCNAILTBIK-UHFFFAOYSA-N
XLogP3.96
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid?
The IUPAC name of 6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid (CID 86698831) is 6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid is O=C(O)c1n[nH]c2cc(F)c(-c3ccc(C4CCOCC4)cc3)cc12.
What is the InChIKey of 6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid?
The InChIKey is GNKQZCNAILTBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c20-16-10-17-15(18(19(23)24)22-21-17)9-14(16)13-3-1-11(2-4-13)12-5-7-25-8-6-12/h1-4,9-10,12H,5-8H2,(H,21,22)(H,23,24).
What are the key properties of 6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid?
6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid has a molecular weight of 340.35 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[4-(oxan-4-yl)phenyl]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 86698831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).