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

C28H25F9N6O7 — CID 22032365

IUPAC4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(N2CCN(c3ncnc4ccc(-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/C22H22N6O.3C2HF3O2/c1-29-19-4-2-3-18(12-19)27-7-9-28(10-8-27)22-20-11-16(17-13-25-26-14-17)5-6-21(20)23-15-24-22;3*3-2(4,5)1(6)7/h2-6,11-15H,7-10H2,1H3,(H,25,26);3*(H,6,7)
InChIKeyHOCZCUNCWBPKAB-UHFFFAOYSA-N
MW728.53 g/mol
LogP5.26
Rot. Bonds4

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

4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) (PubChem CID 22032365) has the molecular formula C28H25F9N6O7 and a molecular weight of 728.53 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
PubChem CID22032365
Molecular FormulaC28H25F9N6O7
Molecular Weight728.53 g/mol
Exact Mass728.16
IUPAC Name4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(N2CCN(c3ncnc4ccc(-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/C22H22N6O.3C2HF3O2/c1-29-19-4-2-3-18(12-19)27-7-9-28(10-8-27)22-20-11-16(17-13-25-26-14-17)5-6-21(20)23-15-24-22;3*3-2(4,5)1(6)7/h2-6,11-15H,7-10H2,1H3,(H,25,26);3*(H,6,7)
InChIKeyHOCZCUNCWBPKAB-UHFFFAOYSA-N
XLogP5.26
TPSA182.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.53
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) (CID 22032365) is 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) is COc1cccc(N2CCN(c3ncnc4ccc(-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-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is HOCZCUNCWBPKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O.3C2HF3O2/c1-29-19-4-2-3-18(12-19)27-7-9-28(10-8-27)22-20-11-16(17-13-25-26-14-17)5-6-21(20)23-15-24-22;3*3-2(4,5)1(6)7/h2-6,11-15H,7-10H2,1H3,(H,25,26);3*(H,6,7).
What are the key properties of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?
4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 728.53 g/mol, XLogP of 5.26, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22032365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).