3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid

C18H17FN2O2 — CID 67005736

IUPAC3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN2O2/c1-18(2,10-17(22)23)13-3-8-16-12(9-13)11-20-21(16)15-6-4-14(19)5-7-15/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyJWIXCSLDMSXARN-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.92
Rot. Bonds4

About 3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid

3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid (PubChem CID 67005736) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid
PubChem CID67005736
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN2O2/c1-18(2,10-17(22)23)13-3-8-16-12(9-13)11-20-21(16)15-6-4-14(19)5-7-15/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyJWIXCSLDMSXARN-UHFFFAOYSA-N
XLogP3.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.92
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]-3-methylbutanoic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid (CID 67005736) is 3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid?
The InChIKey is JWIXCSLDMSXARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-18(2,10-17(22)23)13-3-8-16-12(9-13)11-20-21(16)15-6-4-14(19)5-7-15/h3-9,11H,10H2,1-2H3,(H,22,23).
What are the key properties of 3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid?
3-[1-(4-fluorophenyl)indazol-5-yl]-3-methylbutanoic acid has a molecular weight of 312.34 g/mol, XLogP of 3.92, 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]-3-methylbutanoic acid is sourced from PubChem (CID 67005736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).