sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde

C110H137ClF5N30NaO14 — CID 161498019

About sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde

sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde (PubChem CID 161498019) has the molecular formula C110H137ClF5N30NaO14 and a molecular weight of 2256.93 g/mol. Its IUPAC name is sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161498019
• Molecular Formula: C110H137ClF5N30NaO14
• Molecular Weight: 2256.93 g/mol
• Exact Mass: 2255.04
• IUPAC Name: sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cn(CCN3CCOCC3)nc2-c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCN(c2cn[nH]c2-c2ccccc2)CC1.ClCCN1CCOCC1.O=C(C(=O)N1CCN(c2cn(CCN3CCOCC3)nc2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=C(O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=CC(F)(F)F.[H-].[Na+].c1ccc(-c2nn(CCN3CCOCC3)cc2N2CCNCC2)cc1
• InChI: InChI=1S/C30H31FN10O3.C24H35N5O3.C19H27N5O.C18H24N4O2.C11H6FN5O3.C6H12ClNO.C2HF3O.Na.H/c31-23-19-33-29(41-7-6-34-36-41)27-25(23)22(18-32-27)28(42)30(43)39-11-9-38(10-12-39)24-20-40(13-8-37-14-16-44-17-15-37)35-26(24)21-4-2-1-3-5-21;1-24(2,3)32-23(30)28-12-10-27(11-13-28)21-19-29(14-9-26-15-17-31-18-16-26)25-22(21)20-7-5-4-6-8-20;1-2-4-17(5-3-1)19-18(23-8-6-20-7-9-23)16-24(21-19)11-10-22-12-14-25-15-13-22;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;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20;7-1-2-8-3-5-9-6-4-8;3-2(4,5)1-6;;/h1-7,18-20,32H,8-17H2;4-8,19H,9-18H2,1-3H3;1-5,16,20H,6-15H2;4-8,13H,9-12H2,1-3H3,(H,19,20);1-4,13H,(H,19,20);1-6H2;1H;;/q;;;;;;;+1;-1
• InChIKey: HEUJOHQJKYUGCL-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 443.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2256.93
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde (CID 161498019) is sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCN(c2cn(CCN3CCOCC3)nc2-c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCN(c2cn[nH]c2-c2ccccc2)CC1.ClCCN1CCOCC1.O=C(C(=O)N1CCN(c2cn(CCN3CCOCC3)nc2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=C(O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=CC(F)(F)F.[H-].[Na+].c1ccc(-c2nn(CCN3CCOCC3)cc2N2CCNCC2)cc1.

What is the InChIKey of sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde?

The InChIKey is HEUJOHQJKYUGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN10O3.C24H35N5O3.C19H27N5O.C18H24N4O2.C11H6FN5O3.C6H12ClNO.C2HF3O.Na.H/c31-23-19-33-29(41-7-6-34-36-41)27-25(23)22(18-32-27)28(42)30(43)39-11-9-38(10-12-39)24-20-40(13-8-37-14-16-44-17-15-37)35-26(24)21-4-2-1-3-5-21;1-24(2,3)32-23(30)28-12-10-27(11-13-28)21-19-29(14-9-26-15-17-31-18-16-26)25-22(21)20-7-5-4-6-8-20;1-2-4-17(5-3-1)19-18(23-8-6-20-7-9-23)16-24(21-19)11-10-22-12-14-25-15-13-22;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;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20;7-1-2-8-3-5-9-6-4-8;3-2(4,5)1-6;;/h1-7,18-20,32H,8-17H2;4-8,19H,9-18H2,1-3H3;1-5,16,20H,6-15H2;4-8,13H,9-12H2,1-3H3,(H,19,20);1-4,13H,(H,19,20);1-6H2;1H;;/q;;;;;;;+1;-1.

What are the key properties of sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde?

sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde has a molecular weight of 2256.93 g/mol, XLogP of 8.35, 25 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylate;4-(2-chloroethyl)morpholine;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1-(2-morpholin-4-ylethyl)-3-phenylpyrazol-4-yl]piperazin-1-yl]ethane-1,2-dione;2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;hydride;4-[2-(3-phenyl-4-piperazin-1-ylpyrazol-1-yl)ethyl]morpholine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161498019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).