1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

C82H114N22O4 — CID 160767186

IUPAC1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESC=C1COc2cc(-c3[nH]ncc3CN(C)CCN)ccc2N1C.C=C1COc2ccc(-c3[nH]ncc3CN(C)CCN)cc2N1CC(C)C.CCC(=O)N1CCN(c2ccc(-c3[nH]ncc3CN(C)CCN)cc2)CC1.CN(CCN)Cc1cn[nH]c1-c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N6O.C20H30N6O.C20H29N5O.C17H23N5O/c1-29(12-11-26)19-22-18-27-28-25(22)21-7-9-23(10-8-21)30-13-15-31(16-14-30)24(32)17-20-5-3-2-4-6-20;1-3-19(27)26-12-10-25(11-13-26)18-6-4-16(5-7-18)20-17(14-22-23-20)15-24(2)9-8-21;1-14(2)11-25-15(3)13-26-19-6-5-16(9-18(19)25)20-17(10-22-23-20)12-24(4)8-7-21;1-12-11-23-16-8-13(4-5-15(16)22(12)3)17-14(9-19-20-17)10-21(2)7-6-18/h2-10,18H,11-17,19,26H2,1H3,(H,27,28);4-7,14H,3,8-13,15,21H2,1-2H3,(H,22,23);5-6,9-10,14H,3,7-8,11-13,21H2,1-2,4H3,(H,22,23);4-5,8-9H,1,6-7,10-11,18H2,2-3H3,(H,19,20)
InChIKeyRYVFPUIAVAJSBG-UHFFFAOYSA-N
MW1471.96 g/mol
LogP8.53
Rot. Bonds27

About 1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 160767186) has the molecular formula C82H114N22O4 and a molecular weight of 1471.96 g/mol. Its IUPAC name is 1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID160767186
Molecular FormulaC82H114N22O4
Molecular Weight1471.96 g/mol
Exact Mass1470.94
IUPAC Name1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESC=C1COc2cc(-c3[nH]ncc3CN(C)CCN)ccc2N1C.C=C1COc2ccc(-c3[nH]ncc3CN(C)CCN)cc2N1CC(C)C.CCC(=O)N1CCN(c2ccc(-c3[nH]ncc3CN(C)CCN)cc2)CC1.CN(CCN)Cc1cn[nH]c1-c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N6O.C20H30N6O.C20H29N5O.C17H23N5O/c1-29(12-11-26)19-22-18-27-28-25(22)21-7-9-23(10-8-21)30-13-15-31(16-14-30)24(32)17-20-5-3-2-4-6-20;1-3-19(27)26-12-10-25(11-13-26)18-6-4-16(5-7-18)20-17(14-22-23-20)15-24(2)9-8-21;1-14(2)11-25-15(3)13-26-19-6-5-16(9-18(19)25)20-17(10-22-23-20)12-24(4)8-7-21;1-12-11-23-16-8-13(4-5-15(16)22(12)3)17-14(9-19-20-17)10-21(2)7-6-18/h2-10,18H,11-17,19,26H2,1H3,(H,27,28);4-7,14H,3,8-13,15,21H2,1-2H3,(H,22,23);5-6,9-10,14H,3,7-8,11-13,21H2,1-2,4H3,(H,22,23);4-5,8-9H,1,6-7,10-11,18H2,2-3H3,(H,19,20)
InChIKeyRYVFPUIAVAJSBG-UHFFFAOYSA-N
XLogP8.53
TPSA303.80 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001471.96
LogP ≤ 58.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]acetamide
CID 90433935
1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24688372
N-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;4-[4-[[3-cyclopropylpropyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile;N-[[5-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-methyl-N'-[[5-[4-[4-(4-methylpent-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 157073503
4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 110805909
4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 110770394
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid
CID 166211293
2-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110771138
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436
1-[4-[4-(5-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 17408119
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 17392830
2-(4-aminophenyl)-1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]ethanone
CID 119878570
1-[4-(3-chloro-4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077100

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of 1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (CID 160767186) is 1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for 1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for 1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is C=C1COc2cc(-c3[nH]ncc3CN(C)CCN)ccc2N1C.C=C1COc2ccc(-c3[nH]ncc3CN(C)CCN)cc2N1CC(C)C.CCC(=O)N1CCN(c2ccc(-c3[nH]ncc3CN(C)CCN)cc2)CC1.CN(CCN)Cc1cn[nH]c1-c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is RYVFPUIAVAJSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O.C20H30N6O.C20H29N5O.C17H23N5O/c1-29(12-11-26)19-22-18-27-28-25(22)21-7-9-23(10-8-21)30-13-15-31(16-14-30)24(32)17-20-5-3-2-4-6-20;1-3-19(27)26-12-10-25(11-13-26)18-6-4-16(5-7-18)20-17(14-22-23-20)15-24(2)9-8-21;1-14(2)11-25-15(3)13-26-19-6-5-16(9-18(19)25)20-17(10-22-23-20)12-24(4)8-7-21;1-12-11-23-16-8-13(4-5-15(16)22(12)3)17-14(9-19-20-17)10-21(2)7-6-18/h2-10,18H,11-17,19,26H2,1H3,(H,27,28);4-7,14H,3,8-13,15,21H2,1-2H3,(H,22,23);5-6,9-10,14H,3,7-8,11-13,21H2,1-2,4H3,(H,22,23);4-5,8-9H,1,6-7,10-11,18H2,2-3H3,(H,19,20).
What are the key properties of 1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 1471.96 g/mol, XLogP of 8.53, 27 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]-2-phenylethanone;1-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]piperazin-1-yl]propan-1-one;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 160767186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).