ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate

C23H19ClF2N2O3 — CID 122454870

IUPACethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nn(C(=O)c3c(F)cc(F)cc3Cl)c3c2CCCC3)cc1
InChIInChI=1S/C23H19ClF2N2O3/c1-2-31-23(30)14-9-7-13(8-10-14)21-16-5-3-4-6-19(16)28(27-21)22(29)20-17(24)11-15(25)12-18(20)26/h7-12H,2-6H2,1H3
InChIKeyDWBWYKRSQIIJSK-UHFFFAOYSA-N
MW444.87 g/mol
LogP5.23
Rot. Bonds4

About ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate

ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate (PubChem CID 122454870) has the molecular formula C23H19ClF2N2O3 and a molecular weight of 444.87 g/mol. Its IUPAC name is ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate
PubChem CID122454870
Molecular FormulaC23H19ClF2N2O3
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Nameethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nn(C(=O)c3c(F)cc(F)cc3Cl)c3c2CCCC3)cc1
InChIInChI=1S/C23H19ClF2N2O3/c1-2-31-23(30)14-9-7-13(8-10-14)21-16-5-3-4-6-19(16)28(27-21)22(29)20-17(24)11-15(25)12-18(20)26/h7-12H,2-6H2,1H3
InChIKeyDWBWYKRSQIIJSK-UHFFFAOYSA-N
XLogP5.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.87
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate?
The IUPAC name of ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate (CID 122454870) is ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate?
The canonical SMILES for ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate is CCOC(=O)c1ccc(-c2nn(C(=O)c3c(F)cc(F)cc3Cl)c3c2CCCC3)cc1.
What is the InChIKey of ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate?
The InChIKey is DWBWYKRSQIIJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O3/c1-2-31-23(30)14-9-7-13(8-10-14)21-16-5-3-4-6-19(16)28(27-21)22(29)20-17(24)11-15(25)12-18(20)26/h7-12H,2-6H2,1H3.
What are the key properties of ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate?
ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate has a molecular weight of 444.87 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2-chloro-4,6-difluorobenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoate is sourced from PubChem (CID 122454870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).