[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone

C69H72F3N12O5+ — CID 87966048

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone
SMILESCc1cccc(-n2nc(C)cc2C(=O)N2CCN(c3ccc([N+]4(C(=O)c5cc(C)nn5-c5cccc(C)c5)CCN(c5ccccc5C(F)(F)F)CC4)cc3)CC2)c1.Cc1cccc(-n2nc(C)cc2C(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C45H46F3N8O2.C24H26N4O3/c1-31-9-7-11-36(27-31)54-41(29-33(3)49-54)43(57)53-21-19-51(20-22-53)35-15-17-38(18-16-35)56(25-23-52(24-26-56)40-14-6-5-13-39(40)45(46,47)48)44(58)42-30-34(4)50-55(42)37-12-8-10-32(2)28-37;1-17-4-3-5-20(14-17)28-21(15-18(2)25-28)24(29)27-10-8-26(9-11-27)19-6-7-22-23(16-19)31-13-12-30-22/h5-18,27-30H,19-26H2,1-4H3;3-7,14-16H,8-13H2,1-2H3/q+1;
InChIKeyZWMCGMGJYNIGOJ-UHFFFAOYSA-N
MW1206.41 g/mol
LogP11.16
Rot. Bonds10

About [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone

[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone (PubChem CID 87966048) has the molecular formula C69H72F3N12O5+ and a molecular weight of 1206.41 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone
PubChem CID87966048
Molecular FormulaC69H72F3N12O5+
Molecular Weight1206.41 g/mol
Exact Mass1205.57
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone
SMILESCc1cccc(-n2nc(C)cc2C(=O)N2CCN(c3ccc([N+]4(C(=O)c5cc(C)nn5-c5cccc(C)c5)CCN(c5ccccc5C(F)(F)F)CC4)cc3)CC2)c1.Cc1cccc(-n2nc(C)cc2C(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C45H46F3N8O2.C24H26N4O3/c1-31-9-7-11-36(27-31)54-41(29-33(3)49-54)43(57)53-21-19-51(20-22-53)35-15-17-38(18-16-35)56(25-23-52(24-26-56)40-14-6-5-13-39(40)45(46,47)48)44(58)42-30-34(4)50-55(42)37-12-8-10-32(2)28-37;1-17-4-3-5-20(14-17)28-21(15-18(2)25-28)24(29)27-10-8-26(9-11-27)19-6-7-22-23(16-19)31-13-12-30-22/h5-18,27-30H,19-26H2,1-4H3;3-7,14-16H,8-13H2,1-2H3/q+1;
InChIKeyZWMCGMGJYNIGOJ-UHFFFAOYSA-N
XLogP11.16
TPSA139.33 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.41
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone with MolForge

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone
CID 10047852
[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10410315
[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10252224
[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3632123
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone
CID 90972119
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 99283424
(5-methyl-2-phenylpyrazol-3-yl)-(4-naphthalen-1-ylpiperazin-1-yl)methanone
CID 10250156
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
CID 10090944
[4-(2-ethylphenyl)piperazin-1-yl]-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]methanone
CID 10069792
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17372471
[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10411191
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27048956

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone (CID 87966048) is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone is Cc1cccc(-n2nc(C)cc2C(=O)N2CCN(c3ccc([N+]4(C(=O)c5cc(C)nn5-c5cccc(C)c5)CCN(c5ccccc5C(F)(F)F)CC4)cc3)CC2)c1.Cc1cccc(-n2nc(C)cc2C(=O)N2CCN(c3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone?
The InChIKey is ZWMCGMGJYNIGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F3N8O2.C24H26N4O3/c1-31-9-7-11-36(27-31)54-41(29-33(3)49-54)43(57)53-21-19-51(20-22-53)35-15-17-38(18-16-35)56(25-23-52(24-26-56)40-14-6-5-13-39(40)45(46,47)48)44(58)42-30-34(4)50-55(42)37-12-8-10-32(2)28-37;1-17-4-3-5-20(14-17)28-21(15-18(2)25-28)24(29)27-10-8-26(9-11-27)19-6-7-22-23(16-19)31-13-12-30-22/h5-18,27-30H,19-26H2,1-4H3;3-7,14-16H,8-13H2,1-2H3/q+1;.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone has a molecular weight of 1206.41 g/mol, XLogP of 11.16, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone;[4-[4-[1-[5-methyl-2-(3-methylphenyl)pyrazole-3-carbonyl]-4-[2-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]phenyl]piperazin-1-yl]-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 87966048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).