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

C17H20N4O3 — CID 157319841

IUPACmethyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2NCC3)cc1
InChIInChI=1S/C17H20N4O3/c1-10(12-4-6-13(7-5-12)17(23)24-3)19-16(22)14-11(2)20-21-9-8-18-15(14)21/h4-7,10,18H,8-9H2,1-3H3,(H,19,22)/t10-/m0/s1
InChIKeyNSOTVNAPQFFTFD-JTQLQIEISA-N
MW328.37 g/mol
LogP1.89
Rot. Bonds4

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

methyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate (PubChem CID 157319841) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate
PubChem CID157319841
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2NCC3)cc1
InChIInChI=1S/C17H20N4O3/c1-10(12-4-6-13(7-5-12)17(23)24-3)19-16(22)14-11(2)20-21-9-8-18-15(14)21/h4-7,10,18H,8-9H2,1-3H3,(H,19,22)/t10-/m0/s1
InChIKeyNSOTVNAPQFFTFD-JTQLQIEISA-N
XLogP1.89
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[6-methyl-1-[(3-methylphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;methyl 6-methyl-1-[(3-methylphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate;4-[(1S)-1-[[6-methyl-1-[(3-methylphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;6-methyl-1-[(3-methylphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;methyl 6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate
CID 157190593
methyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 157437785
methyl 4-[(1S)-1-[[6-methyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 159644975
methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 157437786
4-[(1S)-1-[[6-(1,1-difluoro-2-hydroxyethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[6-(1,1-difluoropropyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 158363067
methyl 4-[(1S)-1-[[1-[[4-iodo-3-(trifluoromethyl)phenyl]methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 158787895
methyl 4-[(1S)-1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047515
methyl 4-[(1S)-1-[[1-benzyl-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047365
4-[(1S)-1-[[6-methyl-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030809
methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 175161488
2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 90919438
methyl 4-[(1S)-1-[[1-(2-fluorobenzoyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047318

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate (CID 157319841) is methyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2NCC3)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate?
The InChIKey is NSOTVNAPQFFTFD-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20N4O3/c1-10(12-4-6-13(7-5-12)17(23)24-3)19-16(22)14-11(2)20-21-9-8-18-15(14)21/h4-7,10,18H,8-9H2,1-3H3,(H,19,22)/t10-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate?
methyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate has a molecular weight of 328.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[(6-methyl-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carbonyl)amino]ethyl]benzoate is sourced from PubChem (CID 157319841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).