4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid

C24H12ClF3N2O3 — CID 73295590

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid
SMILESC#Cc1ccc2c(-c3ccc(C(=O)O)cc3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C24H12ClF3N2O3/c1-2-13-6-11-16-19(12-13)30(29-21(16)14-7-9-15(10-8-14)23(32)33)22(31)20-17(24(26,27)28)4-3-5-18(20)25/h1,3-12H,(H,32,33)
InChIKeyKIKXTRLDPJWURJ-UHFFFAOYSA-N
MW468.82 g/mol
LogP5.74
Rot. Bonds3

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid (PubChem CID 73295590) has the molecular formula C24H12ClF3N2O3 and a molecular weight of 468.82 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid
PubChem CID73295590
Molecular FormulaC24H12ClF3N2O3
Molecular Weight468.82 g/mol
Exact Mass468.05
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid
SMILESC#Cc1ccc2c(-c3ccc(C(=O)O)cc3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChIInChI=1S/C24H12ClF3N2O3/c1-2-13-6-11-16-19(12-13)30(29-21(16)14-7-9-15(10-8-14)23(32)33)22(31)20-17(24(26,27)28)4-3-5-18(20)25/h1,3-12H,(H,32,33)
InChIKeyKIKXTRLDPJWURJ-UHFFFAOYSA-N
XLogP5.74
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.82
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid (CID 73295590) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid is C#Cc1ccc2c(-c3ccc(C(=O)O)cc3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid?
The InChIKey is KIKXTRLDPJWURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12ClF3N2O3/c1-2-13-6-11-16-19(12-13)30(29-21(16)14-7-9-15(10-8-14)23(32)33)22(31)20-17(24(26,27)28)4-3-5-18(20)25/h1,3-12H,(H,32,33).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid has a molecular weight of 468.82 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-ethynylindazol-3-yl]benzoic acid is sourced from PubChem (CID 73295590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).