tert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C19H22FN3O2 — CID 90754717

IUPACtert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=Cc1ccc(-c2n[nH]c3c2CN(C(=O)OC(C)(C)C)CC3)cc1F
InChIInChI=1S/C19H22FN3O2/c1-5-12-6-7-13(10-15(12)20)17-14-11-23(9-8-16(14)21-22-17)18(24)25-19(2,3)4/h5-7,10H,1,8-9,11H2,2-4H3,(H,21,22)
InChIKeyXYHXLDASFAQCDQ-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 90754717) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is tert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID90754717
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Nametert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=Cc1ccc(-c2n[nH]c3c2CN(C(=O)OC(C)(C)C)CC3)cc1F
InChIInChI=1S/C19H22FN3O2/c1-5-12-6-7-13(10-15(12)20)17-14-11-23(9-8-16(14)21-22-17)18(24)25-19(2,3)4/h5-7,10H,1,8-9,11H2,2-4H3,(H,21,22)
InChIKeyXYHXLDASFAQCDQ-UHFFFAOYSA-N
XLogP4.15
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(4-ethenyl-3-fluorophenyl)-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-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
CID 23645917
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-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyridin-2-one
CID 122186070
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
Tert-butyl 3-phenyl-6,7-dihydro-1H-pyrazolo[4,3-C]pyridine-5(4H)-carboxylate
CID 10040397
3-Methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 42197453
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-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 90754717) is tert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is C=Cc1ccc(-c2n[nH]c3c2CN(C(=O)OC(C)(C)C)CC3)cc1F.
What is the InChIKey of tert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is XYHXLDASFAQCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-5-12-6-7-13(10-15(12)20)17-14-11-23(9-8-16(14)21-22-17)18(24)25-19(2,3)4/h5-7,10H,1,8-9,11H2,2-4H3,(H,21,22).
What are the key properties of tert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-ethenyl-3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 90754717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).