tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C83H119BCl6IN17O12 — CID 161104579

About tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161104579) has the molecular formula C83H119BCl6IN17O12 and a molecular weight of 1897.41 g/mol. Its IUPAC name is tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161104579
• Molecular Formula: C83H119BCl6IN17O12
• Molecular Weight: 1897.41 g/mol
• Exact Mass: 1893.65
• IUPAC Name: tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C#CCC.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1CC1.C[C@@H]1CNCCN1C(=O)C1CC1.C[C@@H]1CNCCN1C(=O)C1CC1.C[C@H]1CCCN(C(=O)OC(C)(C)C)C1.Clc1ncc(I)c(Cl)n1.Cn1cc(-c2nc(Cl)ncc2C#CCO)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(Cl)C1CC1.OCC#Cc1cnc(Cl)nc1Cl
• InChI: InChI=1S/C14H24N2O3.C11H9ClN4O.C11H21NO2.C10H17BN2O2.2C9H16N2O.C7H4Cl2N2O.C4HCl2IN2.C4H5ClO.C4H6/c1-10-9-15(13(18)19-14(2,3)4)7-8-16(10)12(17)11-5-6-11;1-16-7-9(6-14-16)10-8(3-2-4-17)5-13-11(12)15-10;1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;2*1-7-6-10-4-5-11(7)9(12)8-2-3-8;8-6-5(2-1-3-12)4-10-7(9)11-6;5-3-2(7)1-8-4(6)9-3;5-4(6)3-1-2-3;1-3-4-2/h10-11H,5-9H2,1-4H3;5-7,17H,4H2,1H3;9H,5-8H2,1-4H3;6-7H,1-5H3;2*7-8,10H,2-6H2,1H3;4,12H,3H2;1H;3H,1-2H2;1H,4H2,2H3/t10-;;9-;;2*7-;;;;/m1.0.11..../s1
• InChIKey: UIWLSVVCMQDAIA-BRMBQIOYSA-N
• XLogP: 12.25
• TPSA: 333.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 6
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.41
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161104579) is tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C#CCC.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1CC1.C[C@@H]1CNCCN1C(=O)C1CC1.C[C@@H]1CNCCN1C(=O)C1CC1.C[C@H]1CCCN(C(=O)OC(C)(C)C)C1.Clc1ncc(I)c(Cl)n1.Cn1cc(-c2nc(Cl)ncc2C#CCO)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(Cl)C1CC1.OCC#Cc1cnc(Cl)nc1Cl.

What is the InChIKey of tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is UIWLSVVCMQDAIA-BRMBQIOYSA-N. The full InChI is InChI=1S/C14H24N2O3.C11H9ClN4O.C11H21NO2.C10H17BN2O2.2C9H16N2O.C7H4Cl2N2O.C4HCl2IN2.C4H5ClO.C4H6/c1-10-9-15(13(18)19-14(2,3)4)7-8-16(10)12(17)11-5-6-11;1-16-7-9(6-14-16)10-8(3-2-4-17)5-13-11(12)15-10;1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;2*1-7-6-10-4-5-11(7)9(12)8-2-3-8;8-6-5(2-1-3-12)4-10-7(9)11-6;5-3-2(7)1-8-4(6)9-3;5-4(6)3-1-2-3;1-3-4-2/h10-11H,5-9H2,1-4H3;5-7,17H,4H2,1H3;9H,5-8H2,1-4H3;6-7H,1-5H3;2*7-8,10H,2-6H2,1H3;4,12H,3H2;1H;3H,1-2H2;1H,4H2,2H3/t10-;;9-;;2*7-;;;;/m1.0.11..../s1.

What are the key properties of tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1897.41 g/mol, XLogP of 12.25, 6 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-(cyclopropanecarbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperidine-1-carboxylate;but-1-yne;3-[2-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-5-yl]prop-2-yn-1-ol;cyclopropanecarbonyl chloride;bis(cyclopropyl-[(2R)-2-methylpiperazin-1-yl]methanone);2,4-dichloro-5-iodopyrimidine;3-(2,4-dichloropyrimidin-5-yl)prop-2-yn-1-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161104579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).