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

C20H17Cl2F3N2O2 — CID 11525109

IUPAC5-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H17Cl2F3N2O2/c21-14-7-5-12(16(22)10-14)11-27-18-9-13(20(23,24)25)6-8-15(18)17(26-27)3-1-2-4-19(28)29/h5-10H,1-4,11H2,(H,28,29)
InChIKeyXNIYTQKCPMCHQZ-UHFFFAOYSA-N
MW445.27 g/mol
LogP6.21
Rot. Bonds7

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

5-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid (PubChem CID 11525109) has the molecular formula C20H17Cl2F3N2O2 and a molecular weight of 445.27 g/mol. Its IUPAC name is 5-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid
PubChem CID11525109
Molecular FormulaC20H17Cl2F3N2O2
Molecular Weight445.27 g/mol
Exact Mass444.06
IUPAC Name5-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H17Cl2F3N2O2/c21-14-7-5-12(16(22)10-14)11-27-18-9-13(20(23,24)25)6-8-15(18)17(26-27)3-1-2-4-19(28)29/h5-10H,1-4,11H2,(H,28,29)
InChIKeyXNIYTQKCPMCHQZ-UHFFFAOYSA-N
XLogP6.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.27
LogP ≤ 56.21
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-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid?
The IUPAC name of 5-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid (CID 11525109) is 5-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid?
The canonical SMILES for 5-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid is O=C(O)CCCCc1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 5-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid?
The InChIKey is XNIYTQKCPMCHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N2O2/c21-14-7-5-12(16(22)10-14)11-27-18-9-13(20(23,24)25)6-8-15(18)17(26-27)3-1-2-4-19(28)29/h5-10H,1-4,11H2,(H,28,29).
What are the key properties of 5-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid?
5-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid has a molecular weight of 445.27 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid is sourced from PubChem (CID 11525109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).