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

C24H20ClF3N2O3 — CID 122454867

IUPACethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C24H20ClF3N2O3/c1-2-33-23(32)15-12-10-14(11-13-15)21-16-6-3-4-9-19(16)30(29-21)22(31)20-17(24(26,27)28)7-5-8-18(20)25/h5,7-8,10-13H,2-4,6,9H2,1H3
InChIKeyOCVPTFNVXLOLTP-UHFFFAOYSA-N
MW476.88 g/mol
LogP5.97
Rot. Bonds4

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

ethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate (PubChem CID 122454867) has the molecular formula C24H20ClF3N2O3 and a molecular weight of 476.88 g/mol. Its IUPAC name is ethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate
PubChem CID122454867
Molecular FormulaC24H20ClF3N2O3
Molecular Weight476.88 g/mol
Exact Mass476.11
IUPAC Nameethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C24H20ClF3N2O3/c1-2-33-23(32)15-12-10-14(11-13-15)21-16-6-3-4-9-19(16)30(29-21)22(31)20-17(24(26,27)28)7-5-8-18(20)25/h5,7-8,10-13H,2-4,6,9H2,1H3
InChIKeyOCVPTFNVXLOLTP-UHFFFAOYSA-N
XLogP5.97
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.88
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzamide
CID 122454417
methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate
CID 90039032
2-hydroxy-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
CID 149361811
4-[1-(2,4-dichloropyridine-3-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
CID 122454889
4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122454903
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
CID 90039224
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-3-yl]-3-fluorobenzoic acid
CID 122458025
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid
CID 73295762
tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 122492545
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
CID 138752730
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methylimidazol-4-yl)indazol-3-yl]benzoic acid
CID 90039191
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate?
The IUPAC name of ethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate (CID 122454867) is ethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate?
The canonical SMILES for ethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate is CCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of ethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate?
The InChIKey is OCVPTFNVXLOLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O3/c1-2-33-23(32)15-12-10-14(11-13-15)21-16-6-3-4-9-19(16)30(29-21)22(31)20-17(24(26,27)28)7-5-8-18(20)25/h5,7-8,10-13H,2-4,6,9H2,1H3.
What are the key properties of ethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate?
ethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate has a molecular weight of 476.88 g/mol, XLogP of 5.97, 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-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoate is sourced from PubChem (CID 122454867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).