2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride

C45H45ClF6N10O5 — CID 142767494

About 2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride

2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride (PubChem CID 142767494) has the molecular formula C45H45ClF6N10O5 and a molecular weight of 955.36 g/mol. Its IUPAC name is 2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride
• PubChem CID: 142767494
• Molecular Formula: C45H45ClF6N10O5
• Molecular Weight: 955.36 g/mol
• Exact Mass: 954.32
• IUPAC Name: 2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride
• SMILES: COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccnc(C5(c6cc(-c7cc8n(n7)C(C(F)(F)F)CC(c7ccc(OC)c(OC)c7)N8)ccn6)CNCCN5C=O)c4)cc3N2)cc1OC.Cl
• InChI: InChI=1S/C45H44F6N10O5.ClH/c1-63-33-7-5-25(15-35(33)65-3)29-19-39(44(46,47)48)60-41(55-29)21-31(57-60)27-9-11-53-37(17-27)43(23-52-13-14-59(43)24-62)38-18-28(10-12-54-38)32-22-42-56-30(20-40(45(49,50)51)61(42)58-32)26-6-8-34(64-2)36(16-26)66-4;/h5-12,15-18,21-22,24,29-30,39-40,52,55-56H,13-14,19-20,23H2,1-4H3;1H
• InChIKey: ZLADJHZNBXBMMW-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 154.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.36
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride?

The IUPAC name of 2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride (CID 142767494) is 2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride.

What is the SMILES notation for 2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride?

The canonical SMILES for 2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride is COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccnc(C5(c6cc(-c7cc8n(n7)C(C(F)(F)F)CC(c7ccc(OC)c(OC)c7)N8)ccn6)CNCCN5C=O)c4)cc3N2)cc1OC.Cl.

What is the InChIKey of 2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride?

The InChIKey is ZLADJHZNBXBMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F6N10O5.ClH/c1-63-33-7-5-25(15-35(33)65-3)29-19-39(44(46,47)48)60-41(55-29)21-31(57-60)27-9-11-53-37(17-27)43(23-52-13-14-59(43)24-62)38-18-28(10-12-54-38)32-22-42-56-30(20-40(45(49,50)51)61(42)58-32)26-6-8-34(64-2)36(16-26)66-4;/h5-12,15-18,21-22,24,29-30,39-40,52,55-56H,13-14,19-20,23H2,1-4H3;1H.

What are the key properties of 2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride?

2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride has a molecular weight of 955.36 g/mol, XLogP of 8.29, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carbaldehyde;hydrochloride is sourced from PubChem (CID 142767494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).