benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C21H18F3N3O2 — CID 141050549

IUPACbenzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)16-8-6-15(7-9-16)19-17-12-27(11-10-18(17)25-26-19)20(28)29-13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,25,26)
InChIKeyMABPKGUWPNWDMM-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.79
Rot. Bonds3

About benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 141050549) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID141050549
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Namebenzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)16-8-6-15(7-9-16)19-17-12-27(11-10-18(17)25-26-19)20(28)29-13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,25,26)
InChIKeyMABPKGUWPNWDMM-UHFFFAOYSA-N
XLogP4.79
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-benzyl-3-[3-(methoxymethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-c]pyridin-5-one
CID 134809255
Methyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 31054170
(+/-)-tert-Butyl 4-((1-(3-methyl-5-(trifluoromethyl)-1H-indazol-7-yl)ethoxy)methyl)-4-phenylpiperidine-1-carboxylate
CID 57546224
tert-butyl 3-(2-fluoro-4-(trifluoromethyl)phenyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate
CID 66997625
benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate
CID 67518422
benzyl 2-(3-amino-1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 67523040
3-(4-Trifluoromethyl-phenyl)-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridine-5-carboxylic acid tert-butyl ester
CID 68463885
3-{(Tert-butoxycarbonyl)(tetrahydro-2H-pyran-4-yl)amino}methyl-5-(3,5-difluorophenyl)-4-methoxymethyl-1H-pyrazole
CID 68684475
Tert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 90754717
tert-butyl 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]morpholine-4-carboxylate
CID 141260778
(6R)-3-[1,1-difluoro-2,5-bis(phenylmethoxy)pentyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341519
Benzyl 3-(1,1-difluoro-3,5-dihydroxypentyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341548

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 141050549) is benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is O=C(OCc1ccccc1)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1.
What is the InChIKey of benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is MABPKGUWPNWDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)16-8-6-15(7-9-16)19-17-12-27(11-10-18(17)25-26-19)20(28)29-13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,25,26).
What are the key properties of benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 401.39 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 141050549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).