2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C19H13F6N5O5 — CID 87964801

IUPAC2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1c(N)nc2c(c1-c1ccco1)CCc1[nH]ncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H11N5O.2C2HF3O2/c16-6-9-13(12-2-1-5-21-12)8-3-4-11-10(7-18-20-11)14(8)19-15(9)17;2*3-2(4,5)1(6)7/h1-2,5,7H,3-4H2,(H2,17,19)(H,18,20);2*(H,6,7)
InChIKeyJIPYRWVXZYHGLX-UHFFFAOYSA-N
MW505.33 g/mol
LogP3.55
Rot. Bonds1

About 2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87964801) has the molecular formula C19H13F6N5O5 and a molecular weight of 505.33 g/mol. Its IUPAC name is 2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID87964801
Molecular FormulaC19H13F6N5O5
Molecular Weight505.33 g/mol
Exact Mass505.08
IUPAC Name2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1c(N)nc2c(c1-c1ccco1)CCc1[nH]ncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H11N5O.2C2HF3O2/c16-6-9-13(12-2-1-5-21-12)8-3-4-11-10(7-18-20-11)14(8)19-15(9)17;2*3-2(4,5)1(6)7/h1-2,5,7H,3-4H2,(H2,17,19)(H,18,20);2*(H,6,7)
InChIKeyJIPYRWVXZYHGLX-UHFFFAOYSA-N
XLogP3.55
TPSA179.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.33
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 87964801) is 2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1c(N)nc2c(c1-c1ccco1)CCc1[nH]ncc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JIPYRWVXZYHGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O.2C2HF3O2/c16-6-9-13(12-2-1-5-21-12)8-3-4-11-10(7-18-20-11)14(8)19-15(9)17;2*3-2(4,5)1(6)7/h1-2,5,7H,3-4H2,(H2,17,19)(H,18,20);2*(H,6,7).
What are the key properties of 2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 505.33 g/mol, XLogP of 3.55, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(furan-2-yl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87964801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).