tert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

C23H31ClN4O2 — CID 58101279

IUPACtert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cn(CCN)nc2C1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H31ClN4O2/c1-22(2,3)30-21(29)28-13-9-16-15-27(14-12-25)26-19(16)20(28)23(10-4-11-23)17-5-7-18(24)8-6-17/h5-8,15,20H,4,9-14,25H2,1-3H3
InChIKeyFJWHQRXYZFVQRR-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

tert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (PubChem CID 58101279) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is tert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
PubChem CID58101279
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Nametert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cn(CCN)nc2C1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H31ClN4O2/c1-22(2,3)30-21(29)28-13-9-16-15-27(14-12-25)26-19(16)20(28)23(10-4-11-23)17-5-7-18(24)8-6-17/h5-8,15,20H,4,9-14,25H2,1-3H3
InChIKeyFJWHQRXYZFVQRR-UHFFFAOYSA-N
XLogP4.45
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-4-[1-(4-chlorophenyl)cyclobutyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid
CID 66863640
tert-butyl 1-(aminomethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 171786791
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl 8-(aminomethyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 171786850
tert-butyl 2-[[1-(4-chlorophenyl)cyclobutyl]methoxy]acetate
CID 66685725
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895
tert-butyl 2-(3-aminopropyl)-4-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
CID 58101307
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (CID 58101279) is tert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2cn(CCN)nc2C1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of tert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The InChIKey is FJWHQRXYZFVQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-22(2,3)30-21(29)28-13-9-16-15-27(14-12-25)26-19(16)20(28)23(10-4-11-23)17-5-7-18(24)8-6-17/h5-8,15,20H,4,9-14,25H2,1-3H3.
What are the key properties of tert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
tert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 430.98 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-aminoethyl)-7-[1-(4-chlorophenyl)cyclobutyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 58101279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).