5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane

C32H41N5O2 — CID 145289922

About 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane

5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane (PubChem CID 145289922) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane.

Molecular Properties

• Compound Name: 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane
• PubChem CID: 145289922
• Molecular Formula: C32H41N5O2
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.33
• IUPAC Name: 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane
• SMILES: CCC.CN/C=C(\N)C1C[C@H]1c1c(C=O)cnn1-c1cc(C)cc(-c2cccc(C(=O)N3CCCCC3)c2)c1
• InChI: InChI=1S/C29H33N5O2.C3H8/c1-19-11-22(20-7-6-8-21(13-20)29(36)33-9-4-3-5-10-33)14-24(12-19)34-28(23(18-35)16-32-34)26-15-25(26)27(30)17-31-2;1-3-2/h6-8,11-14,16-18,25-26,31H,3-5,9-10,15,30H2,1-2H3;3H2,1-2H3/b27-17-;/t25?,26-;/m1./s1
• InChIKey: RKPSZSZNVDYCEN-ZGWFLVLZSA-N
• XLogP: 5.83
• TPSA: 93.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane?

The IUPAC name of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane (CID 145289922) is 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane.

What is the SMILES notation for 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane?

The canonical SMILES for 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane is CCC.CN/C=C(\N)C1C[C@H]1c1c(C=O)cnn1-c1cc(C)cc(-c2cccc(C(=O)N3CCCCC3)c2)c1.

What is the InChIKey of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane?

The InChIKey is RKPSZSZNVDYCEN-ZGWFLVLZSA-N. The full InChI is InChI=1S/C29H33N5O2.C3H8/c1-19-11-22(20-7-6-8-21(13-20)29(36)33-9-4-3-5-10-33)14-24(12-19)34-28(23(18-35)16-32-34)26-15-25(26)27(30)17-31-2;1-3-2/h6-8,11-14,16-18,25-26,31H,3-5,9-10,15,30H2,1-2H3;3H2,1-2H3/b27-17-;/t25?,26-;/m1./s1.

What are the key properties of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane?

5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane has a molecular weight of 527.71 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane is sourced from PubChem (CID 145289922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).