(E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C79H110BrN15O12 — CID 158041794

About (E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158041794) has the molecular formula C79H110BrN15O12 and a molecular weight of 1541.75 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 158041794
• Molecular Formula: C79H110BrN15O12
• Molecular Weight: 1541.75 g/mol
• Exact Mass: 1539.76
• IUPAC Name: (E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)(C)OC(=O)CCCN1CCN(C/C=C/C(=O)O)CC1.CC(C)(C)OC(=O)NCCN1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.O=C(O)/C=C/CBr
• InChI: InChI=1S/2C24H27N5O2.C16H28N2O4.C11H23N3O2.C4H5BrO2/c2*25-23(30)21-22(17-6-8-19(9-7-17)31-18-4-2-1-3-5-18)28-29-20(12-15-27-24(21)29)16-10-13-26-14-11-16;1-16(2,3)22-15(21)7-5-9-18-12-10-17(11-13-18)8-4-6-14(19)20;1-11(2,3)16-10(15)13-6-9-14-7-4-12-5-8-14;5-3-1-2-4(6)7/h2*1-9,16,20,26-27H,10-15H2,(H2,25,30);4,6H,5,7-13H2,1-3H3,(H,19,20);12H,4-9H2,1-3H3,(H,13,15);1-2H,3H2,(H,6,7)/b;;6-4+;;2-1+/t20-;;;;/m0..../s1
• InChIKey: FILAFTXOGLSBMD-XEDQAMPKSA-N
• XLogP: 10.40
• TPSA: 349.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1541.75
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158041794) is (E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for (E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(C)OC(=O)CCCN1CCN(C/C=C/C(=O)O)CC1.CC(C)(C)OC(=O)NCCN1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.O=C(O)/C=C/CBr.

What is the InChIKey of (E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is FILAFTXOGLSBMD-XEDQAMPKSA-N. The full InChI is InChI=1S/2C24H27N5O2.C16H28N2O4.C11H23N3O2.C4H5BrO2/c2*25-23(30)21-22(17-6-8-19(9-7-17)31-18-4-2-1-3-5-18)28-29-20(12-15-27-24(21)29)16-10-13-26-14-11-16;1-16(2,3)22-15(21)7-5-9-18-12-10-17(11-13-18)8-4-6-14(19)20;1-11(2,3)16-10(15)13-6-9-14-7-4-12-5-8-14;5-3-1-2-4(6)7/h2*1-9,16,20,26-27H,10-15H2,(H2,25,30);4,6H,5,7-13H2,1-3H3,(H,19,20);12H,4-9H2,1-3H3,(H,13,15);1-2H,3H2,(H,6,7)/b;;6-4+;;2-1+/t20-;;;;/m0..../s1.

What are the key properties of (E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

(E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1541.75 g/mol, XLogP of 10.40, 22 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158041794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).