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

C30H27F9N6O8S — CID 10123395

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

4-[4-(3-cyclopropylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) (PubChem CID 10123395) has the molecular formula C30H27F9N6O8S and a molecular weight of 802.63 g/mol. Its IUPAC name is 4-[4-(3-cyclopropylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[4-(3-cyclopropylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 10123395
• Molecular Formula: C30H27F9N6O8S
• Molecular Weight: 802.63 g/mol
• Exact Mass: 802.15
• IUPAC Name: 4-[4-(3-cyclopropylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(c1cccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1)C1CC1
• InChI: InChI=1S/C24H24N6O2S.3C2HF3O2/c31-33(32,20-5-6-20)21-3-1-2-19(13-21)29-8-10-30(11-9-29)24-22-12-17(18-14-27-28-15-18)4-7-23(22)25-16-26-24;3*3-2(4,5)1(6)7/h1-4,7,12-16,20H,5-6,8-11H2,(H,27,28);3*(H,6,7)
• InChIKey: JADNNQDEGIEBJW-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 206.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyclopropylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[4-(3-cyclopropylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) (CID 10123395) is 4-[4-(3-cyclopropylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[4-(3-cyclopropylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[4-(3-cyclopropylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(c1cccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1)C1CC1.

What is the InChIKey of 4-[4-(3-cyclopropylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is JADNNQDEGIEBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S.3C2HF3O2/c31-33(32,20-5-6-20)21-3-1-2-19(13-21)29-8-10-30(11-9-29)24-22-12-17(18-14-27-28-15-18)4-7-23(22)25-16-26-24;3*3-2(4,5)1(6)7/h1-4,7,12-16,20H,5-6,8-11H2,(H,27,28);3*(H,6,7).

What are the key properties of 4-[4-(3-cyclopropylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?

4-[4-(3-cyclopropylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 802.63 g/mol, XLogP of 5.18, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-cyclopropylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10123395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).