3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid

C19H16F3N5O4 — CID 136984225

IUPAC3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid
SMILESCC(c1ccccc1)n1c(=O)[nH]c2cc3[nH]nc(N)c3cc2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15N5O2.C2HF3O2/c1-9(10-5-3-2-4-6-10)22-16(23)12-7-11-14(20-21-15(11)18)8-13(12)19-17(22)24;3-2(4,5)1(6)7/h2-9H,1H3,(H,19,24)(H3,18,20,21);(H,6,7)
InChIKeyMZVCWGDXUKBUSD-UHFFFAOYSA-N
MW435.36 g/mol
LogP2.39
Rot. Bonds2

About 3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid

3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid (PubChem CID 136984225) has the molecular formula C19H16F3N5O4 and a molecular weight of 435.36 g/mol. Its IUPAC name is 3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid
PubChem CID136984225
Molecular FormulaC19H16F3N5O4
Molecular Weight435.36 g/mol
Exact Mass435.12
IUPAC Name3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid
SMILESCC(c1ccccc1)n1c(=O)[nH]c2cc3[nH]nc(N)c3cc2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15N5O2.C2HF3O2/c1-9(10-5-3-2-4-6-10)22-16(23)12-7-11-14(20-21-15(11)18)8-13(12)19-17(22)24;3-2(4,5)1(6)7/h2-9H,1H3,(H,19,24)(H3,18,20,21);(H,6,7)
InChIKeyMZVCWGDXUKBUSD-UHFFFAOYSA-N
XLogP2.39
TPSA146.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid (CID 136984225) is 3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid is CC(c1ccccc1)n1c(=O)[nH]c2cc3[nH]nc(N)c3cc2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid?
The InChIKey is MZVCWGDXUKBUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2.C2HF3O2/c1-9(10-5-3-2-4-6-10)22-16(23)12-7-11-14(20-21-15(11)18)8-13(12)19-17(22)24;3-2(4,5)1(6)7/h2-9H,1H3,(H,19,24)(H3,18,20,21);(H,6,7).
What are the key properties of 3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid?
3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid has a molecular weight of 435.36 g/mol, XLogP of 2.39, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(1-phenylethyl)-1,8-dihydropyrazolo[4,3-g]quinazoline-5,7-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136984225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).