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

C25H25F3N4O3 — CID 129047369

IUPACmethyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2ccc(C)cc2)CC3)cc1
InChIInChI=1S/C25H25F3N4O3/c1-15-4-6-17(7-5-15)14-31-12-13-32-23(31)20(21(30-32)25(26,27)28)22(33)29-16(2)18-8-10-19(11-9-18)24(34)35-3/h4-11,16H,12-14H2,1-3H3,(H,29,33)/t16-/m0/s1
InChIKeyBBFQCUWJVUFONJ-INIZCTEOSA-N
MW486.49 g/mol
LogP4.51
Rot. Bonds6

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

methyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047369) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
PubChem CID129047369
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Namemethyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2ccc(C)cc2)CC3)cc1
InChIInChI=1S/C25H25F3N4O3/c1-15-4-6-17(7-5-15)14-31-12-13-32-23(31)20(21(30-32)25(26,27)28)22(33)29-16(2)18-8-10-19(11-9-18)24(34)35-3/h4-11,16H,12-14H2,1-3H3,(H,29,33)/t16-/m0/s1
InChIKeyBBFQCUWJVUFONJ-INIZCTEOSA-N
XLogP4.51
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047369) is methyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2ccc(C)cc2)CC3)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is BBFQCUWJVUFONJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-15-4-6-17(7-5-15)14-31-12-13-32-23(31)20(21(30-32)25(26,27)28)22(33)29-16(2)18-8-10-19(11-9-18)24(34)35-3/h4-11,16H,12-14H2,1-3H3,(H,29,33)/t16-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 486.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).