tert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate

C14H20F3N3O2 — CID 58386542

IUPACtert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C(F)(F)F)n[nH]c2C(C)(C)C1
InChIInChI=1S/C14H20F3N3O2/c1-12(2,3)22-11(21)20-6-8-9(13(4,5)7-20)18-19-10(8)14(15,16)17/h6-7H2,1-5H3,(H,18,19)
InChIKeyDZWJTGBYKNWPBD-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.46
Rot. Bonds

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

tert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 58386542) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is tert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID58386542
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Nametert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2c(C(F)(F)F)n[nH]c2C(C)(C)C1
InChIInChI=1S/C14H20F3N3O2/c1-12(2,3)22-11(21)20-6-8-9(13(4,5)7-20)18-19-10(8)14(15,16)17/h6-7H2,1-5H3,(H,18,19)
InChIKeyDZWJTGBYKNWPBD-UHFFFAOYSA-N
XLogP3.46
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 7,7-dimethyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate
CID 37818370
tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 10427869
tert-butyl 3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 49759218
tert-butyl 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 56773879
N-tert-butyl-3-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
CID 72042931
tert-butyl 3-(aminomethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 71305925
tert-butyl 3-(chloromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate hydrochloride
CID 138991473
ethyl 4-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)piperidine-1-carboxylate
CID 129610974
tert-Butyl 3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate
CID 50992799
5-Acetyl-4,5,6,7-tetrahydro-3-(trifluoromethyl)pyrazolo-[4,3-C]-pyridine
CID 57373291
3-(Trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 66874475
tert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 66875064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate (CID 58386542) is tert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2c(C(F)(F)F)n[nH]c2C(C)(C)C1.
What is the InChIKey of tert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is DZWJTGBYKNWPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-12(2,3)22-11(21)20-6-8-9(13(4,5)7-20)18-19-10(8)14(15,16)17/h6-7H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7,7-dimethyl-3-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 58386542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).