tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane

C102H123BrF2N26O17 — CID 157495043

About tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane

tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane (PubChem CID 157495043) has the molecular formula C102H123BrF2N26O17 and a molecular weight of 2103.17 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane
• PubChem CID: 157495043
• Molecular Formula: C102H123BrF2N26O17
• Molecular Weight: 2103.17 g/mol
• Exact Mass: 2100.87
• IUPAC Name: tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1CCN(c2cn[nH]c2-c2ccccc2)CC1.CCOC(=O)CBr.CCOC(=O)Cn1cc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)c(-c2ccccc2)n1.CCOC(=O)Cn1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)n1.CCOC(=O)Cn1cc(N2CCNCC2)c(-c2ccccc2)n1.O=C(O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C28H26FN9O4.C22H30N4O4.C18H24N4O2.C17H22N4O2.C11H6FN5O3.C4H7BrO2.2CH4/c1-2-42-22(39)17-37-16-21(24(33-37)18-6-4-3-5-7-18)35-10-12-36(13-11-35)28(41)26(40)19-14-30-25-23(19)20(29)15-31-27(25)38-9-8-32-34-38;1-5-29-19(27)16-26-15-18(20(23-26)17-9-7-6-8-10-17)24-11-13-25(14-12-24)21(28)30-22(2,3)4;1-18(2,3)24-17(23)22-11-9-21(10-12-22)15-13-19-20-16(15)14-7-5-4-6-8-14;1-2-23-16(22)13-21-12-15(20-10-8-18-9-11-20)17(19-21)14-6-4-3-5-7-14;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20;1-2-7-4(6)3-5;;/h3-9,14-16,30H,2,10-13,17H2,1H3;6-10,15H,5,11-14,16H2,1-4H3;4-8,13H,9-12H2,1-3H3,(H,19,20);3-7,12,18H,2,8-11,13H2,1H3;1-4,13H,(H,19,20);2-3H2,1H3;2*1H4
• InChIKey: BXSNSGUPWDSGCA-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 481.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 25
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.17
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane?

The IUPAC name of tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane (CID 157495043) is tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane.

What is the SMILES notation for tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane?

The canonical SMILES for tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane is C.C.CC(C)(C)OC(=O)N1CCN(c2cn[nH]c2-c2ccccc2)CC1.CCOC(=O)CBr.CCOC(=O)Cn1cc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)c(-c2ccccc2)n1.CCOC(=O)Cn1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(-c2ccccc2)n1.CCOC(=O)Cn1cc(N2CCNCC2)c(-c2ccccc2)n1.O=C(O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.

What is the InChIKey of tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane?

The InChIKey is BXSNSGUPWDSGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9O4.C22H30N4O4.C18H24N4O2.C17H22N4O2.C11H6FN5O3.C4H7BrO2.2CH4/c1-2-42-22(39)17-37-16-21(24(33-37)18-6-4-3-5-7-18)35-10-12-36(13-11-35)28(41)26(40)19-14-30-25-23(19)20(29)15-31-27(25)38-9-8-32-34-38;1-5-29-19(27)16-26-15-18(20(23-26)17-9-7-6-8-10-17)24-11-13-25(14-12-24)21(28)30-22(2,3)4;1-18(2,3)24-17(23)22-11-9-21(10-12-22)15-13-19-20-16(15)14-7-5-4-6-8-14;1-2-23-16(22)13-21-12-15(20-10-8-18-9-11-20)17(19-21)14-6-4-3-5-7-14;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20;1-2-7-4(6)3-5;;/h3-9,14-16,30H,2,10-13,17H2,1H3;6-10,15H,5,11-14,16H2,1-4H3;4-8,13H,9-12H2,1-3H3,(H,19,20);3-7,12,18H,2,8-11,13H2,1H3;1-4,13H,(H,19,20);2-3H2,1H3;2*1H4.

What are the key properties of tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane?

tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane has a molecular weight of 2103.17 g/mol, XLogP of 12.83, 25 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-[4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-3-phenylpyrazol-1-yl]acetate;ethyl 2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)acetate;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;methane is sourced from PubChem (CID 157495043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).