4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate

C122H121I2N21O21 — CID 159692119

About 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate

4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate (PubChem CID 159692119) has the molecular formula C122H121I2N21O21 and a molecular weight of 2471.24 g/mol. Its IUPAC name is 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate.

Molecular Properties

• Compound Name: 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate
• PubChem CID: 159692119
• Molecular Formula: C122H121I2N21O21
• Molecular Weight: 2471.24 g/mol
• Exact Mass: 2469.71
• IUPAC Name: 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate
• SMILES: COC(=O)c1ccc(-c2[nH]ncc2I)cc1.COC(=O)c1ccc(-c2ccn[nH]2)cc1.COC(=O)c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.COC(=O)c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2I)cc1.COC(=O)c1ccc(C(=O)/C=C/N(C)C)cc1.COC(=O)c1ccc(C(C)=O)cc1.O=C(O)c1ccc(-c2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1
• InChI: InChI=1S/C30H27N9O3.C30H31N5O4.C17H19IN2O4.C13H15NO3.C11H9IN2O2.C11H10N2O2.C10H10O3/c40-27(38-10-9-25-26(16-38)35-37-34-25)17-39-15-24(28(36-39)18-5-7-19(8-6-18)29(41)42)22-13-31-30(32-14-22)33-23-11-20-3-1-2-4-21(20)12-23;1-30(2,3)39-26(36)18-35-17-25(27(34-35)19-9-11-20(12-10-19)28(37)38-4)23-15-31-29(32-16-23)33-24-13-21-7-5-6-8-22(21)14-24;1-17(2,3)24-14(21)10-20-9-13(18)15(19-20)11-5-7-12(8-6-11)16(22)23-4;1-14(2)9-8-12(15)10-4-6-11(7-5-10)13(16)17-3;1-16-11(15)8-4-2-7(3-5-8)10-9(12)6-13-14-10;1-15-11(14)9-4-2-8(3-5-9)10-6-7-12-13-10;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h1-8,13-15,23H,9-12,16-17H2,(H,41,42)(H,31,32,33)(H,34,35,37);5-12,15-17,24H,13-14,18H2,1-4H3,(H,31,32,33);5-9H,10H2,1-4H3;4-9H,1-3H3;2-6H,1H3,(H,13,14);2-7H,1H3,(H,12,13);3-6H,1-2H3/b;;;9-8+
• InChIKey: MWNXPEYEWJQWNS-IJLWCDSASA-N
• XLogP: 18.72
• TPSA: 533.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2471.24
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate?

The IUPAC name of 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate (CID 159692119) is 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate.

What is the SMILES notation for 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate?

The canonical SMILES for 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate is COC(=O)c1ccc(-c2[nH]ncc2I)cc1.COC(=O)c1ccc(-c2ccn[nH]2)cc1.COC(=O)c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.COC(=O)c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2I)cc1.COC(=O)c1ccc(C(=O)/C=C/N(C)C)cc1.COC(=O)c1ccc(C(C)=O)cc1.O=C(O)c1ccc(-c2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)cc1.

What is the InChIKey of 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate?

The InChIKey is MWNXPEYEWJQWNS-IJLWCDSASA-N. The full InChI is InChI=1S/C30H27N9O3.C30H31N5O4.C17H19IN2O4.C13H15NO3.C11H9IN2O2.C11H10N2O2.C10H10O3/c40-27(38-10-9-25-26(16-38)35-37-34-25)17-39-15-24(28(36-39)18-5-7-19(8-6-18)29(41)42)22-13-31-30(32-14-22)33-23-11-20-3-1-2-4-21(20)12-23;1-30(2,3)39-26(36)18-35-17-25(27(34-35)19-9-11-20(12-10-19)28(37)38-4)23-15-31-29(32-16-23)33-24-13-21-7-5-6-8-22(21)14-24;1-17(2,3)24-14(21)10-20-9-13(18)15(19-20)11-5-7-12(8-6-11)16(22)23-4;1-14(2)9-8-12(15)10-4-6-11(7-5-10)13(16)17-3;1-16-11(15)8-4-2-7(3-5-8)10-9(12)6-13-14-10;1-15-11(14)9-4-2-8(3-5-9)10-6-7-12-13-10;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h1-8,13-15,23H,9-12,16-17H2,(H,41,42)(H,31,32,33)(H,34,35,37);5-12,15-17,24H,13-14,18H2,1-4H3,(H,31,32,33);5-9H,10H2,1-4H3;4-9H,1-3H3;2-6H,1H3,(H,13,14);2-7H,1H3,(H,12,13);3-6H,1-2H3/b;;;9-8+;;;.

What are the key properties of 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate?

4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate has a molecular weight of 2471.24 g/mol, XLogP of 18.72, 28 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]benzoic acid;methyl 4-acetylbenzoate;methyl 4-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate;methyl 4-[4-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]benzoate;methyl 4-(4-iodo-1H-pyrazol-5-yl)benzoate;methyl 4-(1H-pyrazol-5-yl)benzoate is sourced from PubChem (CID 159692119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).