1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C119H119F10N29O8 — CID 158428879

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 158428879) has the molecular formula C119H119F10N29O8 and a molecular weight of 2273.44 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 158428879
• Molecular Formula: C119H119F10N29O8
• Molecular Weight: 2273.44 g/mol
• Exact Mass: 2271.96
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• SMILES: [H]/N=C(/c1ccc(N2CCc3c(C(=C)C)nn(-c4ccc(OC)cc4)c3C2=O)cc1)N(C)C.[H]/N=C(/c1ccc(N2CCc3c(C(=C)C)nn(-c4ccc(OC)cc4)c3C2=O)cc1)N1CCCC1.[H]/N=C(/c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(F)c(CN)c4)c3C2=O)cc1)N(C)C.[H]/N=C(/c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(CN)c4)c3C2=O)cc1)N(C)C.[H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1)N(C)C
• InChI: InChI=1S/C27H29N5O2.C25H27N5O2.C23H22F4N6O.C23H23F3N6O.C21H18F3N7O2/c1-18(2)24-23-14-17-31(20-8-6-19(7-9-20)26(28)30-15-4-5-16-30)27(33)25(23)32(29-24)21-10-12-22(34-3)13-11-21;1-16(2)22-21-14-15-29(18-8-6-17(7-9-18)24(26)28(3)4)25(31)23(21)30(27-22)19-10-12-20(32-5)13-11-19;1-31(2)21(29)13-3-5-15(6-4-13)32-10-9-17-19(22(32)34)33(30-20(17)23(25,26)27)16-7-8-18(24)14(11-16)12-28;1-30(2)21(28)15-6-8-16(9-7-15)31-11-10-18-19(22(31)33)32(29-20(18)23(24,25)26)17-5-3-4-14(12-17)13-27;1-30(2)19(26)11-3-5-12(6-4-11)27-20(32)15-10-17(21(22,23)24)28-31(15)13-7-8-16-14(9-13)18(25)29-33-16/h6-13,28H,1,4-5,14-17H2,2-3H3;6-13,26H,1,14-15H2,2-5H3;3-8,11,29H,9-10,12,28H2,1-2H3;3-9,12,28H,10-11,13,27H2,1-2H3;3-10,26H,1-2H3,(H2,25,29)(H,27,32)/b28-26-;26-24-;29-21-;28-21-;26-19-
• InChIKey: HBKDUOPDYPGYLO-XYLIZMSKSA-N
• XLogP: 19.31
• TPSA: 457.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2273.44
LogP ≤ 5	19.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 158428879) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is [H]/N=C(/c1ccc(N2CCc3c(C(=C)C)nn(-c4ccc(OC)cc4)c3C2=O)cc1)N(C)C.[H]/N=C(/c1ccc(N2CCc3c(C(=C)C)nn(-c4ccc(OC)cc4)c3C2=O)cc1)N1CCCC1.[H]/N=C(/c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc(F)c(CN)c4)c3C2=O)cc1)N(C)C.[H]/N=C(/c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(CN)c4)c3C2=O)cc1)N(C)C.[H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1)N(C)C.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The InChIKey is HBKDUOPDYPGYLO-XYLIZMSKSA-N. The full InChI is InChI=1S/C27H29N5O2.C25H27N5O2.C23H22F4N6O.C23H23F3N6O.C21H18F3N7O2/c1-18(2)24-23-14-17-31(20-8-6-19(7-9-20)26(28)30-15-4-5-16-30)27(33)25(23)32(29-24)21-10-12-22(34-3)13-11-21;1-16(2)22-21-14-15-29(18-8-6-17(7-9-18)24(26)28(3)4)25(31)23(21)30(27-22)19-10-12-20(32-5)13-11-19;1-31(2)21(29)13-3-5-15(6-4-13)32-10-9-17-19(22(32)34)33(30-20(17)23(25,26)27)16-7-8-18(24)14(11-16)12-28;1-30(2)21(28)15-6-8-16(9-7-15)31-11-10-18-19(22(31)33)32(29-20(18)23(24,25)26)17-5-3-4-14(12-17)13-27;1-30(2)19(26)11-3-5-12(6-4-11)27-20(32)15-10-17(21(22,23)24)28-31(15)13-7-8-16-14(9-13)18(25)29-33-16/h6-13,28H,1,4-5,14-17H2,2-3H3;6-13,26H,1,14-15H2,2-5H3;3-8,11,29H,9-10,12,28H2,1-2H3;3-9,12,28H,10-11,13,27H2,1-2H3;3-10,26H,1-2H3,(H2,25,29)(H,27,32)/b28-26-;26-24-;29-21-;28-21-;26-19-.

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 2273.44 g/mol, XLogP of 19.31, 22 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[1-[3-(aminomethyl)-4-fluorophenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-[3-(aminomethyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;4-[1-(4-methoxyphenyl)-7-oxo-3-prop-1-en-2-yl-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylbenzenecarboximidamide;1-(4-methoxyphenyl)-3-prop-1-en-2-yl-6-[4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 158428879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).