methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate

C33H42N6O3 — CID 145289832

About methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate

methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate (PubChem CID 145289832) has the molecular formula C33H42N6O3 and a molecular weight of 570.74 g/mol. Its IUPAC name is methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate
• PubChem CID: 145289832
• Molecular Formula: C33H42N6O3
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.33
• IUPAC Name: methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate
• SMILES: CCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cc(C)cc(-n3ncc(C(=O)OC)c3C3CC3/C(=C/NC)NN)c2)c1
• InChI: InChI=1S/C33H42N6O3/c1-5-9-25-12-6-7-13-38(25)32(40)23-11-8-10-22(16-23)24-14-21(2)15-26(17-24)39-31(29(19-36-39)33(41)42-4)28-18-27(28)30(37-34)20-35-3/h8,10-11,14-17,19-20,25,27-28,35,37H,5-7,9,12-13,18,34H2,1-4H3/b30-20-/t25-,27?,28?/m1/s1
• InChIKey: JVEMYWLTKMFIBF-HDIKHCPLSA-N
• XLogP: 5.06
• TPSA: 114.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate?

The IUPAC name of methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate (CID 145289832) is methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate is CCC[C@@H]1CCCCN1C(=O)c1cccc(-c2cc(C)cc(-n3ncc(C(=O)OC)c3C3CC3/C(=C/NC)NN)c2)c1.

What is the InChIKey of methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate?

The InChIKey is JVEMYWLTKMFIBF-HDIKHCPLSA-N. The full InChI is InChI=1S/C33H42N6O3/c1-5-9-25-12-6-7-13-38(25)32(40)23-11-8-10-22(16-23)24-14-21(2)15-26(17-24)39-31(29(19-36-39)33(41)42-4)28-18-27(28)30(37-34)20-35-3/h8,10-11,14-17,19-20,25,27-28,35,37H,5-7,9,12-13,18,34H2,1-4H3/b30-20-/t25-,27?,28?/m1/s1.

What are the key properties of methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate?

methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 570.74 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 145289832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).