tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane

C120H161I3N30O11 — CID 159741647

About tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane

tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane (PubChem CID 159741647) has the molecular formula C120H161I3N30O11 and a molecular weight of 2580.52 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane
• PubChem CID: 159741647
• Molecular Formula: C120H161I3N30O11
• Molecular Weight: 2580.52 g/mol
• Exact Mass: 2579.01
• IUPAC Name: tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane
• SMILES: C.CCC(=O)/C=C/N(C)C.CCc1[nH]ncc1I.CCc1c(-c2cnc(NC3Cc4ccccc4C3)nc2)cnn1CC(=O)N1CCc2n[nH]nc2C1.CCc1c(-c2cnc(NC3Cc4ccccc4C3)nc2)cnn1CC(=O)OC(C)(C)C.CCc1c(I)cnn1CC(=O)OC(C)(C)C.CCc1ccn(C(C)=O)n1.CCc1ccn[nH]1.CCc1nn(CC(=O)OC(C)(C)C)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCc1nn(CC(=O)OC(C)(C)C)cc1I
• InChI: InChI=1S/C25H27N9O.2C24H29N5O2.2C11H17IN2O2.C7H10N2O.C7H13NO.C5H7IN2.C5H8N2.CH4/c1-2-23-20(13-28-34(23)15-24(35)33-8-7-21-22(14-33)31-32-30-21)18-11-26-25(27-12-18)29-19-9-16-5-3-4-6-17(16)10-19;1-5-21-20(14-29(28-21)15-22(30)31-24(2,3)4)18-12-25-23(26-13-18)27-19-10-16-8-6-7-9-17(16)11-19;1-5-21-20(14-27-29(21)15-22(30)31-24(2,3)4)18-12-25-23(26-13-18)28-19-10-16-8-6-7-9-17(16)11-19;1-5-9-8(12)6-14(13-9)7-10(15)16-11(2,3)4;1-5-9-8(12)6-13-14(9)7-10(15)16-11(2,3)4;1-3-7-4-5-9(8-7)6(2)10;1-4-7(9)5-6-8(2)3;1-2-5-4(6)3-7-8-5;1-2-5-3-4-6-7-5;/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,29)(H,30,31,32);6-9,12-14,19H,5,10-11,15H2,1-4H3,(H,25,26,27);6-9,12-14,19H,5,10-11,15H2,1-4H3,(H,25,26,28);2*6H,5,7H2,1-4H3;4-5H,3H2,1-2H3;5-6H,4H2,1-3H3;3H,2H2,1H3,(H,7,8);3-4H,2H2,1H3,(H,6,7);1H4/b;;;;;;6-5+
• InChIKey: NCNMRVPYRMWHDR-OCPMYLKGSA-N
• XLogP: 19.95
• TPSA: 482.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2580.52
LogP ≤ 5	19.95
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 tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane?

The IUPAC name of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane (CID 159741647) is tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane.

What is the SMILES notation for tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane?

The canonical SMILES for tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane is C.CCC(=O)/C=C/N(C)C.CCc1[nH]ncc1I.CCc1c(-c2cnc(NC3Cc4ccccc4C3)nc2)cnn1CC(=O)N1CCc2n[nH]nc2C1.CCc1c(-c2cnc(NC3Cc4ccccc4C3)nc2)cnn1CC(=O)OC(C)(C)C.CCc1c(I)cnn1CC(=O)OC(C)(C)C.CCc1ccn(C(C)=O)n1.CCc1ccn[nH]1.CCc1nn(CC(=O)OC(C)(C)C)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCc1nn(CC(=O)OC(C)(C)C)cc1I.

What is the InChIKey of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane?

The InChIKey is NCNMRVPYRMWHDR-OCPMYLKGSA-N. The full InChI is InChI=1S/C25H27N9O.2C24H29N5O2.2C11H17IN2O2.C7H10N2O.C7H13NO.C5H7IN2.C5H8N2.CH4/c1-2-23-20(13-28-34(23)15-24(35)33-8-7-21-22(14-33)31-32-30-21)18-11-26-25(27-12-18)29-19-9-16-5-3-4-6-17(16)10-19;1-5-21-20(14-29(28-21)15-22(30)31-24(2,3)4)18-12-25-23(26-13-18)27-19-10-16-8-6-7-9-17(16)11-19;1-5-21-20(14-27-29(21)15-22(30)31-24(2,3)4)18-12-25-23(26-13-18)28-19-10-16-8-6-7-9-17(16)11-19;1-5-9-8(12)6-14(13-9)7-10(15)16-11(2,3)4;1-5-9-8(12)6-13-14(9)7-10(15)16-11(2,3)4;1-3-7-4-5-9(8-7)6(2)10;1-4-7(9)5-6-8(2)3;1-2-5-4(6)3-7-8-5;1-2-5-3-4-6-7-5;/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,29)(H,30,31,32);6-9,12-14,19H,5,10-11,15H2,1-4H3,(H,25,26,27);6-9,12-14,19H,5,10-11,15H2,1-4H3,(H,25,26,28);2*6H,5,7H2,1-4H3;4-5H,3H2,1-2H3;5-6H,4H2,1-3H3;3H,2H2,1H3,(H,7,8);3-4H,2H2,1H3,(H,6,7);1H4/b;;;;;;6-5+;;;.

What are the key properties of tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane?

tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane has a molecular weight of 2580.52 g/mol, XLogP of 19.95, 30 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethylpyrazol-1-yl]acetate;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]acetate;tert-butyl 2-(3-ethyl-4-iodopyrazol-1-yl)acetate;tert-butyl 2-(5-ethyl-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-ethylpyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;(E)-1-(dimethylamino)pent-1-en-3-one;5-ethyl-4-iodo-1H-pyrazole;5-ethyl-1H-pyrazole;1-(3-ethylpyrazol-1-yl)ethanone;methane is sourced from PubChem (CID 159741647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).