methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate

C16H16F3N3O2 — CID 110458966

IUPACmethyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C(F)(F)F)c3c2CCNC3)cc1
InChIInChI=1S/C16H16F3N3O2/c1-24-15(23)11-4-2-10(3-5-11)9-22-13-6-7-20-8-12(13)14(21-22)16(17,18)19/h2-5,20H,6-9H2,1H3
InChIKeyAMPHNWIPGDOBRR-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.38
Rot. Bonds3

About methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate

methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate (PubChem CID 110458966) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate
PubChem CID110458966
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Namemethyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C(F)(F)F)c3c2CCNC3)cc1
InChIInChI=1S/C16H16F3N3O2/c1-24-15(23)11-4-2-10(3-5-11)9-22-13-6-7-20-8-12(13)14(21-22)16(17,18)19/h2-5,20H,6-9H2,1H3
InChIKeyAMPHNWIPGDOBRR-UHFFFAOYSA-N
XLogP2.38
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587041
3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110458959
methyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate
CID 110458994
1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
CID 130203009
methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate
CID 110458868
1-benzyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine
CID 118561357
1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
CID 82588660
1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]propan-1-one
CID 144973664
methyl 2-[1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azetidin-3-yl]acetate
CID 118561554
methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 788041
2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid
CID 167954342
4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoic acid
CID 110458993

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate (CID 110458966) is methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2nc(C(F)(F)F)c3c2CCNC3)cc1.
What is the InChIKey of methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate?
The InChIKey is AMPHNWIPGDOBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-24-15(23)11-4-2-10(3-5-11)9-22-13-6-7-20-8-12(13)14(21-22)16(17,18)19/h2-5,20H,6-9H2,1H3.
What are the key properties of methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate?
methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate has a molecular weight of 339.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 110458966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).