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

C15H20F3N3O2 — CID 121435432

IUPAC1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCC(C)(C)n1nc(C2(C(F)(F)F)CC2)c2c1CCN(C(=O)O)C2
InChIInChI=1S/C15H20F3N3O2/c1-13(2,3)21-10-4-7-20(12(22)23)8-9(10)11(19-21)14(5-6-14)15(16,17)18/h4-8H2,1-3H3,(H,22,23)
InChIKeyVADNWLBDRVAKHL-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.27
Rot. Bonds1

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

1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 121435432) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID121435432
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCC(C)(C)n1nc(C2(C(F)(F)F)CC2)c2c1CCN(C(=O)O)C2
InChIInChI=1S/C15H20F3N3O2/c1-13(2,3)21-10-4-7-20(12(22)23)8-9(10)11(19-21)14(5-6-14)15(16,17)18/h4-8H2,1-3H3,(H,22,23)
InChIKeyVADNWLBDRVAKHL-UHFFFAOYSA-N
XLogP3.27
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid
CID 67203652
tert-butyl 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69178130
1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 69516617
tert-butyl 1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 86604101
1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 87870471
1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 118561518
1-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 118561519
1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 118561566
tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 129128443
1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl iodide
CID 132238587
11-(Aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 155341304
14,14-Difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 155341374

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 121435432) is 1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is CC(C)(C)n1nc(C2(C(F)(F)F)CC2)c2c1CCN(C(=O)O)C2.
What is the InChIKey of 1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is VADNWLBDRVAKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-13(2,3)21-10-4-7-20(12(22)23)8-9(10)11(19-21)14(5-6-14)15(16,17)18/h4-8H2,1-3H3,(H,22,23).
What are the key properties of 1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 331.34 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 121435432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).