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

C35H45ClF2N6O2 — CID 158705453

IUPACtert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
SMILESCc1nn(C(C)c2ccc(F)cc2)c2c1CCN(C(=O)OC(C)(C)C)C2.Cc1nn(C(C)c2ccc(F)cc2)c2c1CCNC2.Cl
InChIInChI=1S/C20H26FN3O2.C15H18FN3.ClH/c1-13-17-10-11-23(19(25)26-20(3,4)5)12-18(17)24(22-13)14(2)15-6-8-16(21)9-7-15;1-10-14-7-8-17-9-15(14)19(18-10)11(2)12-3-5-13(16)6-4-12;/h6-9,14H,10-12H2,1-5H3;3-6,11,17H,7-9H2,1-2H3;1H
InChIKeyUVIQPRGVAJRQRT-UHFFFAOYSA-N
MW655.23 g/mol
LogP7.24
Rot. Bonds4

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

tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride (PubChem CID 158705453) has the molecular formula C35H45ClF2N6O2 and a molecular weight of 655.23 g/mol. Its IUPAC name is tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
PubChem CID158705453
Molecular FormulaC35H45ClF2N6O2
Molecular Weight655.23 g/mol
Exact Mass654.33
IUPAC Nametert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
SMILESCc1nn(C(C)c2ccc(F)cc2)c2c1CCN(C(=O)OC(C)(C)C)C2.Cc1nn(C(C)c2ccc(F)cc2)c2c1CCNC2.Cl
InChIInChI=1S/C20H26FN3O2.C15H18FN3.ClH/c1-13-17-10-11-23(19(25)26-20(3,4)5)12-18(17)24(22-13)14(2)15-6-8-16(21)9-7-15;1-10-14-7-8-17-9-15(14)19(18-10)11(2)12-3-5-13(16)6-4-12;/h6-9,14H,10-12H2,1-5H3;3-6,11,17H,7-9H2,1-2H3;1H
InChIKeyUVIQPRGVAJRQRT-UHFFFAOYSA-N
XLogP7.24
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.23
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Tert-butyl 3-[1-[4-(1,3-diethyl-5-methylpyrazol-4-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 21912767
1-{3-[4-(3-Methyl-2-oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidin-1-yl]-propyl}-3-(4-trifluoromethyl-phenyl)-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridine-5-carboxylic acid tert-butyl ester
CID 69159817
tert-butyl 3-[(1R)-1-[4-(1,3-diethyl-5-methylpyrazol-4-yl)piperidin-1-yl]ethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 69666332
1-tert-butoxycarbonyl-3-(R)-(1-(R)-(4-(1,3-diethyl-5-methylpyrazol-4-yl)piperidin-1-yl)ethyl)-4-(S)-(3-fluorophenyl)pyrrolidine
CID 69666333
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
2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
CID 73774713
tert-butyl ((3S)-1-{4-[2-(2,4,6-trifluorobenzyl)-7-(trifluoromethyl)-2H-indazol-3-yl]phenyl}pyrrolidin-3-yl)carbamate
CID 86603009
tert-butyl[(1S)-2-({(1S)-1-cyclohexyl-2-[(3S,8aR)-3-[1-(4-fluorobenzyl)-1H-pyrazol-5-yl]hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-2-oxoethyl}amino)-1-methyl-2-oxoethyl]methylcarbamate
CID 86650962
8-[(5-Fluoro-1-propan-2-ylindazol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 89578091
8-[(1-Butyl-5-fluoroindazol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 89578092
8-[[1-(2,2-Dimethylpropyl)-5-fluoroindazol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 89578097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?
The IUPAC name of tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride (CID 158705453) is tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride.
What is the SMILES notation for tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?
The canonical SMILES for tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride is Cc1nn(C(C)c2ccc(F)cc2)c2c1CCN(C(=O)OC(C)(C)C)C2.Cc1nn(C(C)c2ccc(F)cc2)c2c1CCNC2.Cl.
What is the InChIKey of tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?
The InChIKey is UVIQPRGVAJRQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2.C15H18FN3.ClH/c1-13-17-10-11-23(19(25)26-20(3,4)5)12-18(17)24(22-13)14(2)15-6-8-16(21)9-7-15;1-10-14-7-8-17-9-15(14)19(18-10)11(2)12-3-5-13(16)6-4-12;/h6-9,14H,10-12H2,1-5H3;3-6,11,17H,7-9H2,1-2H3;1H.
What are the key properties of tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?
tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride has a molecular weight of 655.23 g/mol, XLogP of 7.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride is sourced from PubChem (CID 158705453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).