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

C24H26N4O4 — CID 157437785

IUPACmethyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2ccc(O)cc2)CC3)cc1
InChIInChI=1S/C24H26N4O4/c1-15(18-6-8-19(9-7-18)24(31)32-3)25-22(30)21-16(2)26-28-13-12-27(23(21)28)14-17-4-10-20(29)11-5-17/h4-11,15,29H,12-14H2,1-3H3,(H,25,30)/t15-/m0/s1
InChIKeyZHJRNCYMSMONOV-HNNXBMFYSA-N
MW434.50 g/mol
LogP3.19
Rot. Bonds6

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

methyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 157437785) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
PubChem CID157437785
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Namemethyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2ccc(O)cc2)CC3)cc1
InChIInChI=1S/C24H26N4O4/c1-15(18-6-8-19(9-7-18)24(31)32-3)25-22(30)21-16(2)26-28-13-12-27(23(21)28)14-17-4-10-20(29)11-5-17/h4-11,15,29H,12-14H2,1-3H3,(H,25,30)/t15-/m0/s1
InChIKeyZHJRNCYMSMONOV-HNNXBMFYSA-N
XLogP3.19
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(1S)-1-[[6-methyl-1-[(4-phenylmethoxyphenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 157437786
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-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 175161488
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-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 159887178
methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 158434017
methyl 4-[(1S)-1-[[1-[(4-phenylmethoxyphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 138705361
methyl 4-[(1S)-1-[[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]ethyl]benzoate
CID 129047259
methyl 4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047269
methyl 4-[(1R)-2-hydroxy-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 159462919
methyl 4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047528
N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-1-[(3-methoxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxamide
CID 159212041

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 157437785) is methyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-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(O)cc2)CC3)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is ZHJRNCYMSMONOV-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-15(18-6-8-19(9-7-18)24(31)32-3)25-22(30)21-16(2)26-28-13-12-27(23(21)28)14-17-4-10-20(29)11-5-17/h4-11,15,29H,12-14H2,1-3H3,(H,25,30)/t15-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 434.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 157437785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).