methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate

C16H13F3N2O3 — CID 110458760

IUPACmethyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3=O)cc1
InChIInChI=1S/C16H13F3N2O3/c1-24-15(23)9-5-7-10(8-6-9)21-11-3-2-4-12(22)13(11)14(20-21)16(17,18)19/h5-8H,2-4H2,1H3
InChIKeyHFECYEWNUFEZMJ-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.20
Rot. Bonds2

About methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate

methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate (PubChem CID 110458760) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate
PubChem CID110458760
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Namemethyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3=O)cc1
InChIInChI=1S/C16H13F3N2O3/c1-24-15(23)9-5-7-10(8-6-9)21-11-3-2-4-12(22)13(11)14(20-21)16(17,18)19/h5-8H,2-4H2,1H3
InChIKeyHFECYEWNUFEZMJ-UHFFFAOYSA-N
XLogP3.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-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

Related Compounds

methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
CID 56589821
methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pyridine-2-carboxylate
CID 25015473
N-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 3159357
N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860979
N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860978
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 3464746
N-cycloheptyl-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide
CID 46364382
3-methyl-1-[4-(morpholine-4-carbonyl)phenyl]-6,7-dihydro-5H-indazol-4-one
CID 46364370
1-[4-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]phenyl]ethanone
CID 59351123
N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4861014
2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid
CID 50992931
1-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 46364376

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate?
The IUPAC name of methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate (CID 110458760) is methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate is COC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3=O)cc1.
What is the InChIKey of methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate?
The InChIKey is HFECYEWNUFEZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-24-15(23)9-5-7-10(8-6-9)21-11-3-2-4-12(22)13(11)14(20-21)16(17,18)19/h5-8H,2-4H2,1H3.
What are the key properties of methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate?
methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate has a molecular weight of 338.29 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate is sourced from PubChem (CID 110458760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).