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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Related Compounds

2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid
CID 174601440
1-(4-fluorophenyl)-6-methylindazole-5-carboxylic acid
CID 90242362
[4-[[4-[5-[(4-fluorobenzoyl)amino]indazol-1-yl]phenyl]carbamoyl]phenyl]carbamic acid
CID 67113503
2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid
CID 159521542
4,4,4-trifluoro-N-[[1-(4-fluorophenyl)indazol-5-yl]methyl]-2-methylbutanamide
CID 46842969
N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide
CID 59252893
3-[[1-(4-fluorophenyl)indazol-5-yl]carbamoyl]benzoic acid
CID 91433209
1-(4-fluorophenyl)indazol-5-amine
CID 59235727
2,2,2-trifluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 91274945
2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]sulfanyl-1-phenylpropan-2-yl]acetamide
CID 59339912
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2,2-dimethylpropanamide
CID 59251075
1-(4-fluorophenyl)-6-propan-2-ylindazol-5-ol
CID 67005535

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).