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

C19H24FN3O3 — CID 118561350

IUPACtert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(CO)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C19H24FN3O3/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/h4-7,24H,8-12H2,1-3H3
InChIKeyAAUFGHSEOPMPEB-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.86
Rot. Bonds3

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

tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118561350) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 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.

Molecular Properties

Compound Nametert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118561350
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Nametert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(CO)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C19H24FN3O3/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/h4-7,24H,8-12H2,1-3H3
InChIKeyAAUFGHSEOPMPEB-UHFFFAOYSA-N
XLogP2.86
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 50832705
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-methylpropan-1-one
CID 50832717
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 50832730
1-(5-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)ethanol
CID 90649913
(E)-N-[2-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734370
5-(tert-butoxycarbonyl)-1-(4-fluorobenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 91864711
5-(tert-butoxycarbonyl)-1-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 91864716
1-[1-benzyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-methoxypropan-1-one
CID 71830203
[1-benzyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(oxolan-2-yl)methanone
CID 71837205
1-[3-(hydroxymethyl)-1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
CID 86771529
3-{2-[2-(1-hydroxy-2-phenylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
CID 90650998
3-hydroxy-N,N-dimethyl-3-{5-[(2E)-3-phenylprop-2-en-1-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide
CID 90651338

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?
The IUPAC name of tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118561350) is tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
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?
The canonical SMILES for tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(CO)nn(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is AAUFGHSEOPMPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3/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/h4-7,24H,8-12H2,1-3H3.
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?
tert-butyl 1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 118561350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).