4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid

C22H15ClFN3O3 — CID 24955211

IUPAC4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2nn(Cc3cccc(Cl)c3)c3ccc(F)cc23)cc1
InChIInChI=1S/C22H15ClFN3O3/c23-16-3-1-2-13(10-16)12-27-19-9-8-17(24)11-18(19)20(26-27)25-21(28)14-4-6-15(7-5-14)22(29)30/h1-11H,12H2,(H,29,30)(H,25,26,28)
InChIKeyMCTAHGVNLVXAQR-UHFFFAOYSA-N
MW423.83 g/mol
LogP4.83
Rot. Bonds5

About 4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid

4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid (PubChem CID 24955211) has the molecular formula C22H15ClFN3O3 and a molecular weight of 423.83 g/mol. Its IUPAC name is 4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid
PubChem CID24955211
Molecular FormulaC22H15ClFN3O3
Molecular Weight423.83 g/mol
Exact Mass423.08
IUPAC Name4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2nn(Cc3cccc(Cl)c3)c3ccc(F)cc23)cc1
InChIInChI=1S/C22H15ClFN3O3/c23-16-3-1-2-13(10-16)12-27-19-9-8-17(24)11-18(19)20(26-27)25-21(28)14-4-6-15(7-5-14)22(29)30/h1-11H,12H2,(H,29,30)(H,25,26,28)
InChIKeyMCTAHGVNLVXAQR-UHFFFAOYSA-N
XLogP4.83
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid (CID 24955211) is 4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2nn(Cc3cccc(Cl)c3)c3ccc(F)cc23)cc1.
What is the InChIKey of 4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid?
The InChIKey is MCTAHGVNLVXAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O3/c23-16-3-1-2-13(10-16)12-27-19-9-8-17(24)11-18(19)20(26-27)25-21(28)14-4-6-15(7-5-14)22(29)30/h1-11H,12H2,(H,29,30)(H,25,26,28).
What are the key properties of 4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid?
4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid has a molecular weight of 423.83 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 24955211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).