(2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C21H17F4N5O3 — CID 88538343

IUPAC(2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESNCCCn1nc(C(=O)OC(=O)C(F)(F)F)c2c1-c1nc(-c3ccc(F)cc3)ncc1CC2
InChIInChI=1S/C21H17F4N5O3/c22-13-5-2-11(3-6-13)18-27-10-12-4-7-14-16(19(31)33-20(32)21(23,24)25)29-30(9-1-8-26)17(14)15(12)28-18/h2-3,5-6,10H,1,4,7-9,26H2
InChIKeyWQKPYPSUFJUDHN-UHFFFAOYSA-N
MW463.39 g/mol
LogP2.84
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

(2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 88538343) has the molecular formula C21H17F4N5O3 and a molecular weight of 463.39 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID88538343
Molecular FormulaC21H17F4N5O3
Molecular Weight463.39 g/mol
Exact Mass463.13
IUPAC Name(2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESNCCCn1nc(C(=O)OC(=O)C(F)(F)F)c2c1-c1nc(-c3ccc(F)cc3)ncc1CC2
InChIInChI=1S/C21H17F4N5O3/c22-13-5-2-11(3-6-13)18-27-10-12-4-7-14-16(19(31)33-20(32)21(23,24)25)29-30(9-1-8-26)17(14)15(12)28-18/h2-3,5-6,10H,1,4,7-9,26H2
InChIKeyWQKPYPSUFJUDHN-UHFFFAOYSA-N
XLogP2.84
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 88538343) is (2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is NCCCn1nc(C(=O)OC(=O)C(F)(F)F)c2c1-c1nc(-c3ccc(F)cc3)ncc1CC2.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is WQKPYPSUFJUDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O3/c22-13-5-2-11(3-6-13)18-27-10-12-4-7-14-16(19(31)33-20(32)21(23,24)25)29-30(9-1-8-26)17(14)15(12)28-18/h2-3,5-6,10H,1,4,7-9,26H2.
What are the key properties of (2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
(2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 463.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1-(3-aminopropyl)-8-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 88538343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).