methyl 4-[1-[[6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate

C27H29F3N4O3 — CID 163677972

About methyl 4-[1-[[6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate

methyl 4-[1-[[6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 163677972) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is methyl 4-[1-[[6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[1-[[6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate
• PubChem CID: 163677972
• Molecular Formula: C27H29F3N4O3
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: methyl 4-[1-[[6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate
• SMILES: C=Cc1nn2c(c1C(=O)NC(C)C1=CC=C(C(=O)OC)C(C)C1)N(Cc1cccc(C(F)(F)F)c1)CC2
• InChI: InChI=1S/C27H29F3N4O3/c1-5-22-23(24(35)31-17(3)19-9-10-21(16(2)13-19)26(36)37-4)25-33(11-12-34(25)32-22)15-18-7-6-8-20(14-18)27(28,29)30/h5-10,14,16-17H,1,11-13,15H2,2-4H3,(H,31,35)
• InChIKey: JIJDWSVKNVHCJC-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[1-[[6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate (CID 163677972) is methyl 4-[1-[[6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate.

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

The canonical SMILES for methyl 4-[1-[[6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate is C=Cc1nn2c(c1C(=O)NC(C)C1=CC=C(C(=O)OC)C(C)C1)N(Cc1cccc(C(F)(F)F)c1)CC2.

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

The InChIKey is JIJDWSVKNVHCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-5-22-23(24(35)31-17(3)19-9-10-21(16(2)13-19)26(36)37-4)25-33(11-12-34(25)32-22)15-18-7-6-8-20(14-18)27(28,29)30/h5-10,14,16-17H,1,11-13,15H2,2-4H3,(H,31,35).

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

methyl 4-[1-[[6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 514.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[[6-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163677972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).