2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid

C35H44N8O5 — CID 136970127

About 2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid

2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid (PubChem CID 136970127) has the molecular formula C35H44N8O5 and a molecular weight of 656.79 g/mol. Its IUPAC name is 2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid
• PubChem CID: 136970127
• Molecular Formula: C35H44N8O5
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.34
• IUPAC Name: 2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid
• SMILES: NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCN(C(=O)/C=C/CN2CCN(CCNC(=O)O)CC2)CC1
• InChI: InChI=1S/C35H44N8O5/c36-33(45)31-32(26-8-10-28(11-9-26)48-27-5-2-1-3-6-27)39-43-29(12-15-37-34(31)43)25-13-18-42(19-14-25)30(44)7-4-17-40-21-23-41(24-22-40)20-16-38-35(46)47/h1-11,25,29,37-38H,12-24H2,(H2,36,45)(H,46,47)/b7-4+
• InChIKey: UQYLVKFYRAJJEV-QPJJXVBHSA-N
• XLogP: 3.48
• TPSA: 158.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid?

The IUPAC name of 2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid (CID 136970127) is 2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid.

What is the SMILES notation for 2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid?

The canonical SMILES for 2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCN(C(=O)/C=C/CN2CCN(CCNC(=O)O)CC2)CC1.

What is the InChIKey of 2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid?

The InChIKey is UQYLVKFYRAJJEV-QPJJXVBHSA-N. The full InChI is InChI=1S/C35H44N8O5/c36-33(45)31-32(26-8-10-28(11-9-26)48-27-5-2-1-3-6-27)39-43-29(12-15-37-34(31)43)25-13-18-42(19-14-25)30(44)7-4-17-40-21-23-41(24-22-40)20-16-38-35(46)47/h1-11,25,29,37-38H,12-24H2,(H2,36,45)(H,46,47)/b7-4+.

What are the key properties of 2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid?

2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid has a molecular weight of 656.79 g/mol, XLogP of 3.48, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid is sourced from PubChem (CID 136970127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).