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

C33H41ClF2N6O4 — CID 158567564

IUPACtert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCc2c(CO)nn(Cc3ccc(F)cc3)c2C1.Cl.OCc1nn(Cc2ccc(F)cc2)c2c1CCNC2
InChIInChI=1S/C19H24FN3O3.C14H16FN3O.ClH/c1-19(2,3)26-18(25)22-9-8-15-16(12-24)21-23(17(15)11-22)10-13-4-6-14(20)7-5-13;15-11-3-1-10(2-4-11)8-18-14-7-16-6-5-12(14)13(9-19)17-18;/h4-7,24H,8-12H2,1-3H3;1-4,16,19H,5-9H2;1H
InChIKeyGLHBULOXRNPKHM-UHFFFAOYSA-N
MW659.18 g/mol
LogP4.49
Rot. Bonds6

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

tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride (PubChem CID 158567564) has the molecular formula C33H41ClF2N6O4 and a molecular weight of 659.18 g/mol. Its IUPAC name is tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride.

Molecular Properties

Compound Nametert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride
PubChem CID158567564
Molecular FormulaC33H41ClF2N6O4
Molecular Weight659.18 g/mol
Exact Mass658.28
IUPAC Nametert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCc2c(CO)nn(Cc3ccc(F)cc3)c2C1.Cl.OCc1nn(Cc2ccc(F)cc2)c2c1CCNC2
InChIInChI=1S/C19H24FN3O3.C14H16FN3O.ClH/c1-19(2,3)26-18(25)22-9-8-15-16(12-24)21-23(17(15)11-22)10-13-4-6-14(20)7-5-13;15-11-3-1-10(2-4-11)8-18-14-7-16-6-5-12(14)13(9-19)17-18;/h4-7,24H,8-12H2,1-3H3;1-4,16,19H,5-9H2;1H
InChIKeyGLHBULOXRNPKHM-UHFFFAOYSA-N
XLogP4.49
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.18
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride?
The IUPAC name of tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride (CID 158567564) is tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride.
What is the SMILES notation for tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride?
The canonical SMILES for tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride is CC(C)(C)OC(=O)N1CCc2c(CO)nn(Cc3ccc(F)cc3)c2C1.Cl.OCc1nn(Cc2ccc(F)cc2)c2c1CCNC2.
What is the InChIKey of tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride?
The InChIKey is GLHBULOXRNPKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3.C14H16FN3O.ClH/c1-19(2,3)26-18(25)22-9-8-15-16(12-24)21-23(17(15)11-22)10-13-4-6-14(20)7-5-13;15-11-3-1-10(2-4-11)8-18-14-7-16-6-5-12(14)13(9-19)17-18;/h4-7,24H,8-12H2,1-3H3;1-4,16,19H,5-9H2;1H.
What are the key properties of tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride?
tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride has a molecular weight of 659.18 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;hydrochloride is sourced from PubChem (CID 158567564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).