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

C24H30FN3O3 — CID 66780607

IUPACtert-butyl 4-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate
SMILESCCOCC1c2cnn(-c3ccc(F)cc3)c2C=C2CCN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C24H30FN3O3/c1-5-30-15-21-19-13-26-28(18-8-6-17(25)7-9-18)22(19)12-16-10-11-27(14-20(16)21)23(29)31-24(2,3)4/h6-9,12-13,20-21H,5,10-11,14-15H2,1-4H3
InChIKeyGVMXTCMBIKAAIM-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.79
Rot. Bonds4

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

tert-butyl 4-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate (PubChem CID 66780607) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is tert-butyl 4-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate
PubChem CID66780607
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Nametert-butyl 4-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate
SMILESCCOCC1c2cnn(-c3ccc(F)cc3)c2C=C2CCN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C24H30FN3O3/c1-5-30-15-21-19-13-26-28(18-8-6-17(25)7-9-18)22(19)12-16-10-11-27(14-20(16)21)23(29)31-24(2,3)4/h6-9,12-13,20-21H,5,10-11,14-15H2,1-4H3
InChIKeyGVMXTCMBIKAAIM-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate?
The IUPAC name of tert-butyl 4-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate (CID 66780607) is tert-butyl 4-(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 4-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate?
The canonical SMILES for tert-butyl 4-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate is CCOCC1c2cnn(-c3ccc(F)cc3)c2C=C2CCN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of tert-butyl 4-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate?
The InChIKey is GVMXTCMBIKAAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-5-30-15-21-19-13-26-28(18-8-6-17(25)7-9-18)22(19)12-16-10-11-27(14-20(16)21)23(29)31-24(2,3)4/h6-9,12-13,20-21H,5,10-11,14-15H2,1-4H3.
What are the key properties of tert-butyl 4-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate?
tert-butyl 4-(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 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(ethoxymethyl)-1-(4-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 66780607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).