(E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol)

C50H56Cl2N10O6 — CID 161366534

About (E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol)

(E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol) (PubChem CID 161366534) has the molecular formula C50H56Cl2N10O6 and a molecular weight of 963.97 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol).

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol)
• PubChem CID: 161366534
• Molecular Formula: C50H56Cl2N10O6
• Molecular Weight: 963.97 g/mol
• Exact Mass: 962.38
• IUPAC Name: (E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol)
• SMILES: O=C(O)/C=C/C(=O)O.OC1CCCC1N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.OC1CCCC1N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
• InChI: InChI=1S/2C23H26ClN5O.C4H4O4/c2*24-17-6-4-15(5-7-17)22-21(18-8-11-25-14-26-18)23(28-27-22)16-9-12-29(13-10-16)19-2-1-3-20(19)30;5-3(6)1-2-4(7)8/h2*4-8,11,14,16,19-20,30H,1-3,9-10,12-13H2,(H,27,28);1-2H,(H,5,6)(H,7,8)/b;;2-1+
• InChIKey: KTMUSZZKSUVSQW-WXXKFALUSA-N
• XLogP: 8.27
• TPSA: 230.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	963.97
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol)?

The IUPAC name of (E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol) (CID 161366534) is (E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol).

What is the SMILES notation for (E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol)?

The canonical SMILES for (E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol) is O=C(O)/C=C/C(=O)O.OC1CCCC1N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.OC1CCCC1N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.

What is the InChIKey of (E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol)?

The InChIKey is KTMUSZZKSUVSQW-WXXKFALUSA-N. The full InChI is InChI=1S/2C23H26ClN5O.C4H4O4/c2*24-17-6-4-15(5-7-17)22-21(18-8-11-25-14-26-18)23(28-27-22)16-9-12-29(13-10-16)19-2-1-3-20(19)30;5-3(6)1-2-4(7)8/h2*4-8,11,14,16,19-20,30H,1-3,9-10,12-13H2,(H,27,28);1-2H,(H,5,6)(H,7,8)/b;;2-1+.

What are the key properties of (E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol)?

(E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol) has a molecular weight of 963.97 g/mol, XLogP of 8.27, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;bis(2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol) is sourced from PubChem (CID 161366534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).