(2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate

C21H25F3N4O3 — CID 87272136

IUPAC(2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
SMILESCCCCCNCCCn1nc2c(c1C(=O)OC(=O)C(F)(F)F)CCc1cnccc1-2
InChIInChI=1S/C21H25F3N4O3/c1-2-3-4-9-25-10-5-12-28-18(19(29)31-20(30)21(22,23)24)16-7-6-14-13-26-11-8-15(14)17(16)27-28/h8,11,13,25H,2-7,9-10,12H2,1H3
InChIKeyDVNOBNFSSCHBFC-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.46
Rot. Bonds9

About (2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate

(2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate (PubChem CID 87272136) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
PubChem CID87272136
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name(2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
SMILESCCCCCNCCCn1nc2c(c1C(=O)OC(=O)C(F)(F)F)CCc1cnccc1-2
InChIInChI=1S/C21H25F3N4O3/c1-2-3-4-9-25-10-5-12-28-18(19(29)31-20(30)21(22,23)24)16-7-6-14-13-26-11-8-15(14)17(16)27-28/h8,11,13,25H,2-7,9-10,12H2,1H3
InChIKeyDVNOBNFSSCHBFC-UHFFFAOYSA-N
XLogP3.46
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate (CID 87272136) is (2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate is CCCCCNCCCn1nc2c(c1C(=O)OC(=O)C(F)(F)F)CCc1cnccc1-2.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
The InChIKey is DVNOBNFSSCHBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-2-3-4-9-25-10-5-12-28-18(19(29)31-20(30)21(22,23)24)16-7-6-14-13-26-11-8-15(14)17(16)27-28/h8,11,13,25H,2-7,9-10,12H2,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
(2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate has a molecular weight of 438.45 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate is sourced from PubChem (CID 87272136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).