tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C18H19F4N3O2 — CID 66997625

IUPACtert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3F)c2C1
InChIInChI=1S/C18H19F4N3O2/c1-17(2,3)27-16(26)25-7-6-14-12(9-25)15(24-23-14)11-5-4-10(8-13(11)19)18(20,21)22/h4-5,8H,6-7,9H2,1-3H3,(H,23,24)
InChIKeyVZHREDSINLKMTL-UHFFFAOYSA-N
MW385.36 g/mol
LogP4.53
Rot. Bonds1

About tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 66997625) has the molecular formula C18H19F4N3O2 and a molecular weight of 385.36 g/mol. Its IUPAC name is tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID66997625
Molecular FormulaC18H19F4N3O2
Molecular Weight385.36 g/mol
Exact Mass385.14
IUPAC Nametert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3F)c2C1
InChIInChI=1S/C18H19F4N3O2/c1-17(2,3)27-16(26)25-7-6-14-12(9-25)15(24-23-14)11-5-4-10(8-13(11)19)18(20,21)22/h4-5,8H,6-7,9H2,1-3H3,(H,23,24)
InChIKeyVZHREDSINLKMTL-UHFFFAOYSA-N
XLogP4.53
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645918
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645925
3-(4-Fluorophenyl)-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 44384655
1-(3-(4-Fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one
CID 57076369
1-(3-Phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 7694334
5-Ethyl-3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;propanedioic acid
CID 44385384
Cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 45223381
Tert-butyl 3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-C]pyridine-5(4H)-carboxylate
CID 10040397
3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 6501613
3-Methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 42197453
5-(Oxolan-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 45185832
Methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 45249974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 66997625) is tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3F)c2C1.
What is the InChIKey of tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is VZHREDSINLKMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O2/c1-17(2,3)27-16(26)25-7-6-14-12(9-25)15(24-23-14)11-5-4-10(8-13(11)19)18(20,21)22/h4-5,8H,6-7,9H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 385.36 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 66997625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).