3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid

C22H23FN2O2 — CID 67005635

IUPAC3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid
SMILESCC(C)C=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)O
InChIInChI=1S/C22H23FN2O2/c1-14(2)11-19(22(3,4)21(26)27)15-5-10-20-16(12-15)13-24-25(20)18-8-6-17(23)7-9-18/h5-14H,1-4H3,(H,26,27)
InChIKeyWAIATZHYHHAKQR-UHFFFAOYSA-N
MW366.44 g/mol
LogP5.31
Rot. Bonds5

About 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid

3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid (PubChem CID 67005635) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid
PubChem CID67005635
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid
SMILESCC(C)C=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)O
InChIInChI=1S/C22H23FN2O2/c1-14(2)11-19(22(3,4)21(26)27)15-5-10-20-16(12-15)13-24-25(20)18-8-6-17(23)7-9-18/h5-14H,1-4H3,(H,26,27)
InChIKeyWAIATZHYHHAKQR-UHFFFAOYSA-N
XLogP5.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid (CID 67005635) is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid is CC(C)C=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid?
The InChIKey is WAIATZHYHHAKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-14(2)11-19(22(3,4)21(26)27)15-5-10-20-16(12-15)13-24-25(20)18-8-6-17(23)7-9-18/h5-14H,1-4H3,(H,26,27).
What are the key properties of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid?
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid has a molecular weight of 366.44 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhex-3-enoic acid is sourced from PubChem (CID 67005635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).