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

C44H49ClF2N6O2 — CID 159578519

IUPACtert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCc2c(-c3ccccc3)nn(Cc3ccc(F)cc3)c2C1.Cl.Fc1ccc(Cn2nc(-c3ccccc3)c3c2CNCC3)cc1
InChIInChI=1S/C24H26FN3O2.C19H18FN3.CH4.ClH/c1-24(2,3)30-23(29)27-14-13-20-21(16-27)28(15-17-9-11-19(25)12-10-17)26-22(20)18-7-5-4-6-8-18;20-16-8-6-14(7-9-16)13-23-18-12-21-11-10-17(18)19(22-23)15-4-2-1-3-5-15;;/h4-12H,13-16H2,1-3H3;1-9,21H,10-13H2;1H4;1H
InChIKeyPODVWXPUHIPNRI-UHFFFAOYSA-N
MW767.37 g/mol
LogP9.47
Rot. Bonds6

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

tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride (PubChem CID 159578519) has the molecular formula C44H49ClF2N6O2 and a molecular weight of 767.37 g/mol. Its IUPAC name is tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride
PubChem CID159578519
Molecular FormulaC44H49ClF2N6O2
Molecular Weight767.37 g/mol
Exact Mass766.36
IUPAC Nametert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCc2c(-c3ccccc3)nn(Cc3ccc(F)cc3)c2C1.Cl.Fc1ccc(Cn2nc(-c3ccccc3)c3c2CNCC3)cc1
InChIInChI=1S/C24H26FN3O2.C19H18FN3.CH4.ClH/c1-24(2,3)30-23(29)27-14-13-20-21(16-27)28(15-17-9-11-19(25)12-10-17)26-22(20)18-7-5-4-6-8-18;20-16-8-6-14(7-9-16)13-23-18-12-21-11-10-17(18)19(22-23)15-4-2-1-3-5-15;;/h4-12H,13-16H2,1-3H3;1-9,21H,10-13H2;1H4;1H
InChIKeyPODVWXPUHIPNRI-UHFFFAOYSA-N
XLogP9.47
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.37
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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tert-butyl N-[[1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]piperidin-4-yl]methyl]carbamate
CID 90912773
tert-butyl N-[(3R)-1-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-yl]carbamate
CID 91098574
tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate
CID 118561406
tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 118570141
tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate
CID 130214497
tert-butyl (1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
CID 153470587
tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
CID 153470683
Tert-butyl 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-1-carboxylate;1-methyl-3-piperidin-4-yl-7-(trifluoromethyl)indazole;hydrochloride
CID 161473948
tert-butyl 3-(benzhydrylideneamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 163682729
tert-butyl 3-amino-2-(4-fluorophenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 167350251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride?
The IUPAC name of tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride (CID 159578519) is tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride.
What is the SMILES notation for tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride?
The canonical SMILES for tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride is C.CC(C)(C)OC(=O)N1CCc2c(-c3ccccc3)nn(Cc3ccc(F)cc3)c2C1.Cl.Fc1ccc(Cn2nc(-c3ccccc3)c3c2CNCC3)cc1.
What is the InChIKey of tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride?
The InChIKey is PODVWXPUHIPNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2.C19H18FN3.CH4.ClH/c1-24(2,3)30-23(29)27-14-13-20-21(16-27)28(15-17-9-11-19(25)12-10-17)26-22(20)18-7-5-4-6-8-18;20-16-8-6-14(7-9-16)13-23-18-12-21-11-10-17(18)19(22-23)15-4-2-1-3-5-15;;/h4-12H,13-16H2,1-3H3;1-9,21H,10-13H2;1H4;1H.
What are the key properties of tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride?
tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride has a molecular weight of 767.37 g/mol, XLogP of 9.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride is sourced from PubChem (CID 159578519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).