tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate

C24H30FN3O3 — CID 66780608

IUPACtert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate
SMILESCCOCc1nn(-c2ccc(F)cc2)c2c1CC1CN(C(=O)OC(C)(C)C)CCC1=C2
InChIInChI=1S/C24H30FN3O3/c1-5-30-15-21-20-12-17-14-27(23(29)31-24(2,3)4)11-10-16(17)13-22(20)28(26-21)19-8-6-18(25)7-9-19/h6-9,13,17H,5,10-12,14-15H2,1-4H3
InChIKeyUSTJORIMKYLLLJ-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate

tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate (PubChem CID 66780608) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate
PubChem CID66780608
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Nametert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate
SMILESCCOCc1nn(-c2ccc(F)cc2)c2c1CC1CN(C(=O)OC(C)(C)C)CCC1=C2
InChIInChI=1S/C24H30FN3O3/c1-5-30-15-21-20-12-17-14-27(23(29)31-24(2,3)4)11-10-16(17)13-22(20)28(26-21)19-8-6-18(25)7-9-19/h6-9,13,17H,5,10-12,14-15H2,1-4H3
InChIKeyUSTJORIMKYLLLJ-UHFFFAOYSA-N
XLogP4.74
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-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
3-Acetoxymethyl-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-indazole
CID 15229928
3-(4-Fluoro-phenyl)-2-isopropyl-7,8-dihydro-2H-1,2,6-triaza-azulene-6-carboxylic acid benzyl ester
CID 17753627
[[1-(Oxan-4-yl)-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
CID 66760202
tert-butyl 4-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate
CID 66780607
(2S)-2-tert-butyl-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine-4-carboxylic acid
CID 118412996
(S)-tert-Butyl 2-(4-(1-(4-fluorophenyl)-1H-pyrazol-4-yl)phenyl)morpholine-4-carboxylate
CID 118412997
tert-butyl N-[(9-fluoro-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl)methyl]carbamate
CID 122494402
tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 134433286
2-tert-butyl-4-(2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 134571259

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate?
The IUPAC name of tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate (CID 66780608) is tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate?
The canonical SMILES for tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate is CCOCc1nn(-c2ccc(F)cc2)c2c1CC1CN(C(=O)OC(C)(C)C)CCC1=C2.
What is the InChIKey of tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate?
The InChIKey is USTJORIMKYLLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-5-30-15-21-20-12-17-14-27(23(29)31-24(2,3)4)11-10-16(17)13-22(20)28(26-21)19-8-6-18(25)7-9-19/h6-9,13,17H,5,10-12,14-15H2,1-4H3.
What are the key properties of tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate?
tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 66780608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).