[2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C23H30FN5O4 — CID 58015724

IUPAC[2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(C)CC(OC(=O)N1Cc2c(NC(=O)C3CCCO3)n[nH]c2C1(C)C)c1cccc(F)c1
InChIInChI=1S/C23H30FN5O4/c1-23(2)19-16(20(27-26-19)25-21(30)17-9-6-10-32-17)12-29(23)22(31)33-18(13-28(3)4)14-7-5-8-15(24)11-14/h5,7-8,11,17-18H,6,9-10,12-13H2,1-4H3,(H2,25,26,27,30)
InChIKeyWGYGFSXPOFFGIW-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.16
Rot. Bonds6

About [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

[2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 58015724) has the molecular formula C23H30FN5O4 and a molecular weight of 459.52 g/mol. Its IUPAC name is [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID58015724
Molecular FormulaC23H30FN5O4
Molecular Weight459.52 g/mol
Exact Mass459.23
IUPAC Name[2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCN(C)CC(OC(=O)N1Cc2c(NC(=O)C3CCCO3)n[nH]c2C1(C)C)c1cccc(F)c1
InChIInChI=1S/C23H30FN5O4/c1-23(2)19-16(20(27-26-19)25-21(30)17-9-6-10-32-17)12-29(23)22(31)33-18(13-28(3)4)14-7-5-8-15(24)11-14/h5,7-8,11,17-18H,6,9-10,12-13H2,1-4H3,(H2,25,26,27,30)
InChIKeyWGYGFSXPOFFGIW-UHFFFAOYSA-N
XLogP3.16
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 58015724) is [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CN(C)CC(OC(=O)N1Cc2c(NC(=O)C3CCCO3)n[nH]c2C1(C)C)c1cccc(F)c1.
What is the InChIKey of [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is WGYGFSXPOFFGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O4/c1-23(2)19-16(20(27-26-19)25-21(30)17-9-6-10-32-17)12-29(23)22(31)33-18(13-28(3)4)14-7-5-8-15(24)11-14/h5,7-8,11,17-18H,6,9-10,12-13H2,1-4H3,(H2,25,26,27,30).
What are the key properties of [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
[2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-1-(3-fluorophenyl)ethyl] 6,6-dimethyl-3-(oxolane-2-carbonylamino)-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 58015724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).