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

C18H22F3N3 — CID 110458959

IUPAC3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCC(C)(C)c1nn(Cc2ccc(C(F)(F)F)cc2)c2c1CNCC2
InChIInChI=1S/C18H22F3N3/c1-17(2,3)16-14-10-22-9-8-15(14)24(23-16)11-12-4-6-13(7-5-12)18(19,20)21/h4-7,22H,8-11H2,1-3H3
InChIKeyPQTUKMPXOZFBNP-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.89
Rot. Bonds2

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

3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 110458959) has the molecular formula C18H22F3N3 and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID110458959
Molecular FormulaC18H22F3N3
Molecular Weight337.39 g/mol
Exact Mass337.18
IUPAC Name3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCC(C)(C)c1nn(Cc2ccc(C(F)(F)F)cc2)c2c1CNCC2
InChIInChI=1S/C18H22F3N3/c1-17(2,3)16-14-10-22-9-8-15(14)24(23-16)11-12-4-6-13(7-5-12)18(19,20)21/h4-7,22H,8-11H2,1-3H3
InChIKeyPQTUKMPXOZFBNP-UHFFFAOYSA-N
XLogP3.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587041
methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate
CID 110458966
1-[(4-tert-butylphenyl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonitrile
CID 82588660
1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
CID 58617568
1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
CID 130203009
3-tert-butyl-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587007
1-benzyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine
CID 118561357
3-tert-butyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82586985
2-[4-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)phenyl]acetonitrile
CID 82587023
3-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587820
4-[3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)propyl]morpholine
CID 82586965
3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 154467847

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 110458959) is 3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine is CC(C)(C)c1nn(Cc2ccc(C(F)(F)F)cc2)c2c1CNCC2.
What is the InChIKey of 3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is PQTUKMPXOZFBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3/c1-17(2,3)16-14-10-22-9-8-15(14)24(23-16)11-12-4-6-13(7-5-12)18(19,20)21/h4-7,22H,8-11H2,1-3H3.
What are the key properties of 3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine?
3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 337.39 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110458959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).