2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone

C97H117I2N27O16 — CID 159523989

About 2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone

2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone (PubChem CID 159523989) has the molecular formula C97H117I2N27O16 and a molecular weight of 2170.98 g/mol. Its IUPAC name is 2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone
• PubChem CID: 159523989
• Molecular Formula: C97H117I2N27O16
• Molecular Weight: 2170.98 g/mol
• Exact Mass: 2169.73
• IUPAC Name: 2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone
• SMILES: CC(=O)n1ccc(=O)[nH]1.CCOc1[nH]ncc1I.CCOc1ccn(C(C)=O)n1.CCOc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCOc1nn(CC(=O)O)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCOc1nn(CC(=O)OC(C)(C)C)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCOc1nn(CC(=O)OC(C)(C)C)cc1I
• InChI: InChI=1S/C25H27N9O2.C24H29N5O3.C20H21N5O3.C11H17IN2O3.C7H10N2O2.C5H7IN2O.C5H6N2O2/c1-2-36-24-20(13-34(31-24)15-23(35)33-8-7-21-22(14-33)30-32-29-21)18-11-26-25(27-12-18)28-19-9-16-5-3-4-6-17(16)10-19;1-5-31-22-20(14-29(28-22)15-21(30)32-24(2,3)4)18-12-25-23(26-13-18)27-19-10-16-8-6-7-9-17(16)11-19;1-2-28-19-17(11-25(24-19)12-18(26)27)15-9-21-20(22-10-15)23-16-7-13-5-3-4-6-14(13)8-16;1-5-16-10-8(12)6-14(13-10)7-9(15)17-11(2,3)4;1-3-11-7-4-5-9(8-7)6(2)10;1-2-9-5-4(6)3-7-8-5;1-4(8)7-3-2-5(9)6-7/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32);6-9,12-14,19H,5,10-11,15H2,1-4H3,(H,25,26,27);3-6,9-11,16H,2,7-8,12H2,1H3,(H,26,27)(H,21,22,23);6H,5,7H2,1-4H3;4-5H,3H2,1-2H3;3H,2H2,1H3,(H,7,8);2-3H,1H3,(H,6,9)
• InChIKey: MCDUFLMBKVQJAQ-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 510.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 29
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2170.98
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone?

The IUPAC name of 2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone (CID 159523989) is 2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone.

What is the SMILES notation for 2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone?

The canonical SMILES for 2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone is CC(=O)n1ccc(=O)[nH]1.CCOc1[nH]ncc1I.CCOc1ccn(C(C)=O)n1.CCOc1nn(CC(=O)N2CCc3n[nH]nc3C2)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCOc1nn(CC(=O)O)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCOc1nn(CC(=O)OC(C)(C)C)cc1-c1cnc(NC2Cc3ccccc3C2)nc1.CCOc1nn(CC(=O)OC(C)(C)C)cc1I.

What is the InChIKey of 2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone?

The InChIKey is MCDUFLMBKVQJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O2.C24H29N5O3.C20H21N5O3.C11H17IN2O3.C7H10N2O2.C5H7IN2O.C5H6N2O2/c1-2-36-24-20(13-34(31-24)15-23(35)33-8-7-21-22(14-33)30-32-29-21)18-11-26-25(27-12-18)28-19-9-16-5-3-4-6-17(16)10-19;1-5-31-22-20(14-29(28-22)15-21(30)32-24(2,3)4)18-12-25-23(26-13-18)27-19-10-16-8-6-7-9-17(16)11-19;1-2-28-19-17(11-25(24-19)12-18(26)27)15-9-21-20(22-10-15)23-16-7-13-5-3-4-6-14(13)8-16;1-5-16-10-8(12)6-14(13-10)7-9(15)17-11(2,3)4;1-3-11-7-4-5-9(8-7)6(2)10;1-2-9-5-4(6)3-7-8-5;1-4(8)7-3-2-5(9)6-7/h3-6,11-13,19H,2,7-10,14-15H2,1H3,(H,26,27,28)(H,29,30,32);6-9,12-14,19H,5,10-11,15H2,1-4H3,(H,25,26,27);3-6,9-11,16H,2,7-8,12H2,1H3,(H,26,27)(H,21,22,23);6H,5,7H2,1-4H3;4-5H,3H2,1-2H3;3H,2H2,1H3,(H,7,8);2-3H,1H3,(H,6,9).

What are the key properties of 2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone?

2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone has a molecular weight of 2170.98 g/mol, XLogP of 12.50, 29 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-1H-pyrazol-5-one;tert-butyl 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetate;tert-butyl 2-(3-ethoxy-4-iodopyrazol-1-yl)acetate;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]acetic acid;2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-ethoxypyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone;5-ethoxy-4-iodo-1H-pyrazole;1-(3-ethoxypyrazol-1-yl)ethanone is sourced from PubChem (CID 159523989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).