4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)

C29H26F9N5O6 — CID 22031232

IUPAC4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(N2CCN(c3ccnc4ccc(-c5cn[nH]c5)cc34)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23N5.3C2HF3O2/c1-17-3-2-4-20(13-17)27-9-11-28(12-10-27)23-7-8-24-22-6-5-18(14-21(22)23)19-15-25-26-16-19;3*3-2(4,5)1(6)7/h2-8,13-16H,9-12H2,1H3,(H,25,26);3*(H,6,7)
InChIKeyUQDUYGWSHKEBHS-UHFFFAOYSA-N
MW711.54 g/mol
LogP6.16
Rot. Bonds3

About 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)

4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid) (PubChem CID 22031232) has the molecular formula C29H26F9N5O6 and a molecular weight of 711.54 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)
PubChem CID22031232
Molecular FormulaC29H26F9N5O6
Molecular Weight711.54 g/mol
Exact Mass711.17
IUPAC Name4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(N2CCN(c3ccnc4ccc(-c5cn[nH]c5)cc34)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23N5.3C2HF3O2/c1-17-3-2-4-20(13-17)27-9-11-28(12-10-27)23-7-8-24-22-6-5-18(14-21(22)23)19-15-25-26-16-19;3*3-2(4,5)1(6)7/h2-8,13-16H,9-12H2,1H3,(H,25,26);3*(H,6,7)
InChIKeyUQDUYGWSHKEBHS-UHFFFAOYSA-N
XLogP6.16
TPSA159.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.54
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid) (CID 22031232) is 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid) is Cc1cccc(N2CCN(c3ccnc4ccc(-c5cn[nH]c5)cc34)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is UQDUYGWSHKEBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5.3C2HF3O2/c1-17-3-2-4-20(13-17)27-9-11-28(12-10-27)23-7-8-24-22-6-5-18(14-21(22)23)19-15-25-26-16-19;3*3-2(4,5)1(6)7/h2-8,13-16H,9-12H2,1H3,(H,25,26);3*(H,6,7).
What are the key properties of 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid)?
4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 711.54 g/mol, XLogP of 6.16, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinoline;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22031232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).