methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

C31H32N4O4 — CID 157437786

About methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 157437786) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 157437786
• Molecular Formula: C31H32N4O4
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.24
• IUPAC Name: methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2ccc(OCc4ccccc4)cc2)CC3)cc1
• InChI: InChI=1S/C31H32N4O4/c1-21(25-11-13-26(14-12-25)31(37)38-3)32-29(36)28-22(2)33-35-18-17-34(30(28)35)19-23-9-15-27(16-10-23)39-20-24-7-5-4-6-8-24/h4-16,21H,17-20H2,1-3H3,(H,32,36)/t21-/m0/s1
• InChIKey: XZFNTDTXBZUVGD-NRFANRHFSA-N
• XLogP: 5.07
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The IUPAC name of methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 157437786) is methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

What is the SMILES notation for methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The canonical SMILES for methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2ccc(OCc4ccccc4)cc2)CC3)cc1.

What is the InChIKey of methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

The InChIKey is XZFNTDTXBZUVGD-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-21(25-11-13-26(14-12-25)31(37)38-3)32-29(36)28-22(2)33-35-18-17-34(30(28)35)19-23-9-15-27(16-10-23)39-20-24-7-5-4-6-8-24/h4-16,21H,17-20H2,1-3H3,(H,32,36)/t21-/m0/s1.

What are the key properties of methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?

methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 524.62 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 157437786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).