tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride

C37H45ClF2N6O6 — CID 157228403

IUPACtert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
SMILESCCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)OC(C)(C)C)C2.CCc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl.O=C=O.O=C=O
InChIInChI=1S/C20H26FN3O2.C15H18FN3.2CO2.ClH/c1-5-17-16-10-11-23(19(25)26-20(2,3)4)13-18(16)24(22-17)12-14-6-8-15(21)9-7-14;1-2-14-13-7-8-17-9-15(13)19(18-14)10-11-3-5-12(16)6-4-11;2*2-1-3;/h6-9H,5,10-13H2,1-4H3;3-6,17H,2,7-10H2,1H3;;;1H
InChIKeyDYOKQLYQYVWLOB-UHFFFAOYSA-N
MW743.25 g/mol
LogP5.46
Rot. Bonds6

About tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride

tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride (PubChem CID 157228403) has the molecular formula C37H45ClF2N6O6 and a molecular weight of 743.25 g/mol. Its IUPAC name is tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
PubChem CID157228403
Molecular FormulaC37H45ClF2N6O6
Molecular Weight743.25 g/mol
Exact Mass742.31
IUPAC Nametert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
SMILESCCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)OC(C)(C)C)C2.CCc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl.O=C=O.O=C=O
InChIInChI=1S/C20H26FN3O2.C15H18FN3.2CO2.ClH/c1-5-17-16-10-11-23(19(25)26-20(2,3)4)13-18(16)24(22-17)12-14-6-8-15(21)9-7-14;1-2-14-13-7-8-17-9-15(13)19(18-14)10-11-3-5-12(16)6-4-11;2*2-1-3;/h6-9H,5,10-13H2,1-4H3;3-6,17H,2,7-10H2,1H3;;;1H
InChIKeyDYOKQLYQYVWLOB-UHFFFAOYSA-N
XLogP5.46
TPSA145.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.25
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride with MolForge

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Related Compounds

tert-butyl 3-[(1S)-1-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 70144196
1-tert-Butoxycarbonyl-3-(S)-[1-(S)-(4-{3-Benzyl-1-ethyl-1H-pyrazol-5-yl}piperidin-1-yl)ethyl]-4-(S)-(3-fluorophenyl)pyrrolidine
CID 70144198
tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118561372
tert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118561410
tert-butyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 118561584
tert-butyl 1-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118570111
tert-butyl 1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118570117
tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 118570141
tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118570165
tert-butyl 1-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118570166
tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214332
tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?
The IUPAC name of tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride (CID 157228403) is tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride.
What is the SMILES notation for tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?
The canonical SMILES for tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride is CCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)OC(C)(C)C)C2.CCc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl.O=C=O.O=C=O.
What is the InChIKey of tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?
The InChIKey is DYOKQLYQYVWLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2.C15H18FN3.2CO2.ClH/c1-5-17-16-10-11-23(19(25)26-20(2,3)4)13-18(16)24(22-17)12-14-6-8-15(21)9-7-14;1-2-14-13-7-8-17-9-15(13)19(18-14)10-11-3-5-12(16)6-4-11;2*2-1-3;/h6-9H,5,10-13H2,1-4H3;3-6,17H,2,7-10H2,1H3;;;1H.
What are the key properties of tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?
tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride has a molecular weight of 743.25 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride is sourced from PubChem (CID 157228403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).