tert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C17H21N3O2 — CID 10040397

IUPACtert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-10-9-14-13(11-20)15(19-18-14)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)
InChIKeyHNPQFQLLKKKALW-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.37
Rot. Bonds1

About tert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 10040397) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID10040397
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nametert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-10-9-14-13(11-20)15(19-18-14)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)
InChIKeyHNPQFQLLKKKALW-UHFFFAOYSA-N
XLogP3.37
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 7694329
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
1h-Pyrazolo[4,3-c]pyridine,5-ethyl-4,5,6,7-tetrahydro-3-(4-methylphenyl)-,propanedioate
CID 44385329
1-Benzyl-4-(4-methyl-5-phenyl-1H-pyrazol-3-yl)-piperidine
CID 44459463
5-[5-(1-Benzyl-2-oxo-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-methylpyridin-2-one
CID 122186072
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
5-Ethyl-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 45265533
3-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 28750449
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-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 10040397) is tert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1.
What is the InChIKey of tert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is HNPQFQLLKKKALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-10-9-14-13(11-20)15(19-18-14)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 10040397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).