5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid

C21H20ClF3N2O2 — CID 69401558

IUPAC5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid
SMILESCc1cc(Cl)ccc1Cn1nc(CCCCC(=O)O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H20ClF3N2O2/c1-13-10-16(22)8-6-14(13)12-27-19-11-15(21(23,24)25)7-9-17(19)18(26-27)4-2-3-5-20(28)29/h6-11H,2-5,12H2,1H3,(H,28,29)
InChIKeyCFWXIGCFWQSTQA-UHFFFAOYSA-N
MW424.85 g/mol
LogP5.86
Rot. Bonds7

About 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid

5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid (PubChem CID 69401558) has the molecular formula C21H20ClF3N2O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid
PubChem CID69401558
Molecular FormulaC21H20ClF3N2O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC Name5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid
SMILESCc1cc(Cl)ccc1Cn1nc(CCCCC(=O)O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H20ClF3N2O2/c1-13-10-16(22)8-6-14(13)12-27-19-11-15(21(23,24)25)7-9-17(19)18(26-27)4-2-3-5-20(28)29/h6-11H,2-5,12H2,1H3,(H,28,29)
InChIKeyCFWXIGCFWQSTQA-UHFFFAOYSA-N
XLogP5.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.85
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid?
The IUPAC name of 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid (CID 69401558) is 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid?
The canonical SMILES for 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid is Cc1cc(Cl)ccc1Cn1nc(CCCCC(=O)O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid?
The InChIKey is CFWXIGCFWQSTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O2/c1-13-10-16(22)8-6-14(13)12-27-19-11-15(21(23,24)25)7-9-17(19)18(26-27)4-2-3-5-20(28)29/h6-11H,2-5,12H2,1H3,(H,28,29).
What are the key properties of 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid?
5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid has a molecular weight of 424.85 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid is sourced from PubChem (CID 69401558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).