3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

C16H12F6N3O2- — CID 154467847

IUPAC3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESO=C([O-])N1CCc2c(C(F)(F)F)nn(Cc3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C16H13F6N3O2/c17-15(18,19)10-3-1-9(2-4-10)7-25-12-8-24(14(26)27)6-5-11(12)13(23-25)16(20,21)22/h1-4H,5-8H2,(H,26,27)/p-1
InChIKeyZVTWPAJKOCQZRU-UHFFFAOYSA-M
MW392.28 g/mol
LogP2.67
Rot. Bonds2

About 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 154467847) has the molecular formula C16H12F6N3O2- and a molecular weight of 392.28 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID154467847
Molecular FormulaC16H12F6N3O2-
Molecular Weight392.28 g/mol
Exact Mass392.08
IUPAC Name3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESO=C([O-])N1CCc2c(C(F)(F)F)nn(Cc3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C16H13F6N3O2/c17-15(18,19)10-3-1-9(2-4-10)7-25-12-8-24(14(26)27)6-5-11(12)13(23-25)16(20,21)22/h1-4H,5-8H2,(H,26,27)/p-1
InChIKeyZVTWPAJKOCQZRU-UHFFFAOYSA-M
XLogP2.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 118561573
1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]propan-1-one
CID 144973664
[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 118561441
[4-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 118561360
1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylic acid
CID 118561257
1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-propan-2-ylpyrrolidin-3-yl)ethanone
CID 118561378
(3R,4R)-5-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]tricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 140797159
1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carbonitrile
CID 118561310
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
ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 102004370
2-ethyl-4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylic acid
CID 118561529
ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 118561530

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 154467847) is 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is O=C([O-])N1CCc2c(C(F)(F)F)nn(Cc3ccc(C(F)(F)F)cc3)c2C1.
What is the InChIKey of 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is ZVTWPAJKOCQZRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13F6N3O2/c17-15(18,19)10-3-1-9(2-4-10)7-25-12-8-24(14(26)27)6-5-11(12)13(23-25)16(20,21)22/h1-4H,5-8H2,(H,26,27)/p-1.
What are the key properties of 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 392.28 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 154467847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).