tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C88H117B2Cl5F3IN18O13 — CID 167678643

About tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 167678643) has the molecular formula C88H117B2Cl5F3IN18O13 and a molecular weight of 2017.80 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 167678643
• Molecular Formula: C88H117B2Cl5F3IN18O13
• Molecular Weight: 2017.80 g/mol
• Exact Mass: 2014.67
• IUPAC Name: tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: CC(C)(C)OC(=O)n1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCI.CCn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(-c2cn[nH]c2)nc(N2CCOCC2)c1.Clc1cc(Cl)nc(N2CCOCC2)c1
• InChI: InChI=1S/C20H28BF3N2O3.C17H21ClN4O3.C14H23BN2O4.C14H17ClN4O.C12H13ClN4O.C9H10Cl2N2O.C2H5I/c1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-17(2,3)25-16(23)22-11-12(10-19-22)14-8-13(18)9-15(20-14)21-4-6-24-7-5-21;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-2-19-10-11(9-16-19)13-7-12(15)8-14(17-13)18-3-5-20-6-4-18;13-10-5-11(9-7-14-15-8-9)16-12(6-10)17-1-3-18-4-2-17;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;1-2-3/h6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);8-11H,4-7H2,1-3H3;8-9H,1-7H3;7-10H,2-6H2,1H3;5-8H,1-4H2,(H,14,15);5-6H,1-4H2;2H2,1H3/t14-;;;;;;/m0....../s1
• InChIKey: VERQCUOXESXSBF-RCZOLUBLSA-N
• XLogP: 17.37
• TPSA: 305.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.80
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 167678643) is tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC(C)(C)OC(=O)n1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCI.CCn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(-c2cn[nH]c2)nc(N2CCOCC2)c1.Clc1cc(Cl)nc(N2CCOCC2)c1.

What is the InChIKey of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is VERQCUOXESXSBF-RCZOLUBLSA-N. The full InChI is InChI=1S/C20H28BF3N2O3.C17H21ClN4O3.C14H23BN2O4.C14H17ClN4O.C12H13ClN4O.C9H10Cl2N2O.C2H5I/c1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-17(2,3)25-16(23)22-11-12(10-19-22)14-8-13(18)9-15(20-14)21-4-6-24-7-5-21;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-2-19-10-11(9-16-19)13-7-12(15)8-14(17-13)18-3-5-20-6-4-18;13-10-5-11(9-7-14-15-8-9)16-12(6-10)17-1-3-18-4-2-17;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;1-2-3/h6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);8-11H,4-7H2,1-3H3;8-9H,1-7H3;7-10H,2-6H2,1H3;5-8H,1-4H2,(H,14,15);5-6H,1-4H2;2H2,1H3/t14-;;;;;;/m0....../s1.

What are the key properties of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 2017.80 g/mol, XLogP of 17.37, 12 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-[4-chloro-6-(1-ethylpyrazol-4-yl)-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;iodoethane;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167678643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).