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

C24H25ClN4O3 — CID 129047256

IUPACmethyl 4-[(1S)-1-[[1-[(4-chlorophenyl)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(Cl)cc2)CC3)cc1
InChIInChI=1S/C24H25ClN4O3/c1-15(18-6-8-19(9-7-18)24(31)32-3)26-22(30)21-16(2)27-29-13-12-28(23(21)29)14-17-4-10-20(25)11-5-17/h4-11,15H,12-14H2,1-3H3,(H,26,30)/t15-/m0/s1
InChIKeyYXJYNTRAAPCVAR-HNNXBMFYSA-N
MW452.94 g/mol
LogP4.14
Rot. Bonds6

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

methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (PubChem CID 129047256) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
PubChem CID129047256
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Namemethyl 4-[(1S)-1-[[1-[(4-chlorophenyl)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(Cl)cc2)CC3)cc1
InChIInChI=1S/C24H25ClN4O3/c1-15(18-6-8-19(9-7-18)24(31)32-3)26-22(30)21-16(2)27-29-13-12-28(23(21)29)14-17-4-10-20(25)11-5-17/h4-11,15H,12-14H2,1-3H3,(H,26,30)/t15-/m0/s1
InChIKeyYXJYNTRAAPCVAR-HNNXBMFYSA-N
XLogP4.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.14
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-chlorophenyl)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-chlorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate (CID 129047256) is methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(Cl)cc2)CC3)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
The InChIKey is YXJYNTRAAPCVAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-15(18-6-8-19(9-7-18)24(31)32-3)26-22(30)21-16(2)27-29-13-12-28(23(21)29)14-17-4-10-20(25)11-5-17/h4-11,15H,12-14H2,1-3H3,(H,26,30)/t15-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate has a molecular weight of 452.94 g/mol, XLogP of 4.14, 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-chlorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 129047256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).