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

C20H21FN2O2 — CID 67006302

IUPAC3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(C(=O)O)C(C)(C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2O2/c1-19(2,20(3,4)18(24)25)14-5-10-17-13(11-14)12-22-23(17)16-8-6-15(21)7-9-16/h5-12H,1-4H3,(H,24,25)
InChIKeyJTDMRVXQDAJCRL-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.55
Rot. Bonds4

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

3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutanoic acid (PubChem CID 67006302) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutanoic acid
PubChem CID67006302
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(C(=O)O)C(C)(C)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2O2/c1-19(2,20(3,4)18(24)25)14-5-10-17-13(11-14)12-22-23(17)16-8-6-15(21)7-9-16/h5-12H,1-4H3,(H,24,25)
InChIKeyJTDMRVXQDAJCRL-UHFFFAOYSA-N
XLogP4.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 59317915
CID 59317915
CID 45273570
CID 45273570
CID 71450558
CID 71450558
CID 137648938
CID 137648938
CID 137656733
CID 137656733
CID 137657813
CID 137657813
CID 24850258
CID 24850258
CID 68183990
CID 68183990
CID 71452931
CID 71452931
CID 45269254
CID 45269254
CID 45482886
CID 45482886
CID 90681548
CID 90681548

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutanoic acid (CID 67006302) is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutanoic acid is CC(C)(C(=O)O)C(C)(C)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutanoic acid?
The InChIKey is JTDMRVXQDAJCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-19(2,20(3,4)18(24)25)14-5-10-17-13(11-14)12-22-23(17)16-8-6-15(21)7-9-16/h5-12H,1-4H3,(H,24,25).
What are the key properties of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutanoic acid?
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutanoic acid has a molecular weight of 340.40 g/mol, XLogP of 4.55, 4 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]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 67006302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).