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

C27H29F3N4O4 — CID 129047406

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

methyl 4-[1-[[1-[[3-(3-hydroxypropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047406) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is methyl 4-[1-[[1-[[3-(3-hydroxypropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[[1-[[3-(3-hydroxypropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• PubChem CID: 129047406
• Molecular Formula: C27H29F3N4O4
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.21
• IUPAC Name: methyl 4-[1-[[1-[[3-(3-hydroxypropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc(C(C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(CCCO)c2)CC3)cc1
• InChI: InChI=1S/C27H29F3N4O4/c1-17(20-8-10-21(11-9-20)26(37)38-2)31-24(36)22-23(27(28,29)30)32-34-13-12-33(25(22)34)16-19-6-3-5-18(15-19)7-4-14-35/h3,5-6,8-11,15,17,35H,4,7,12-14,16H2,1-2H3,(H,31,36)
• InChIKey: RJOLMCFEIBHLMN-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[1-[[1-[[3-(3-hydroxypropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047406) is methyl 4-[1-[[1-[[3-(3-hydroxypropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

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

The canonical SMILES for methyl 4-[1-[[1-[[3-(3-hydroxypropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(CCCO)c2)CC3)cc1.

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

The InChIKey is RJOLMCFEIBHLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-17(20-8-10-21(11-9-20)26(37)38-2)31-24(36)22-23(27(28,29)30)32-34-13-12-33(25(22)34)16-19-6-3-5-18(15-19)7-4-14-35/h3,5-6,8-11,15,17,35H,4,7,12-14,16H2,1-2H3,(H,31,36).

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

methyl 4-[1-[[1-[[3-(3-hydroxypropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 530.55 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[[1-[[3-(3-hydroxypropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).