methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate

C9H12N4O3 — CID 118970218

IUPACmethyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate
SMILESCOC(=O)[C@H](C)n1cnc2c1c(=O)[nH]n2C
InChIInChI=1S/C9H12N4O3/c1-5(9(15)16-3)13-4-10-7-6(13)8(14)11-12(7)2/h4-5H,1-3H3,(H,11,14)/t5-/m0/s1
InChIKeyARGULGGJXRRSKS-YFKPBYRVSA-N
MW224.22 g/mol
LogP-0.20
Rot. Bonds2

About methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate

methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate (PubChem CID 118970218) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate
PubChem CID118970218
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Namemethyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate
SMILESCOC(=O)[C@H](C)n1cnc2c1c(=O)[nH]n2C
InChIInChI=1S/C9H12N4O3/c1-5(9(15)16-3)13-4-10-7-6(13)8(14)11-12(7)2/h4-5H,1-3H3,(H,11,14)/t5-/m0/s1
InChIKeyARGULGGJXRRSKS-YFKPBYRVSA-N
XLogP-0.20
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate (CID 118970218) is methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate is COC(=O)[C@H](C)n1cnc2c1c(=O)[nH]n2C.
What is the InChIKey of methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate?
The InChIKey is ARGULGGJXRRSKS-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-5(9(15)16-3)13-4-10-7-6(13)8(14)11-12(7)2/h4-5H,1-3H3,(H,11,14)/t5-/m0/s1.
What are the key properties of methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate?
methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate has a molecular weight of 224.22 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1-methyl-3-oxo-2H-imidazo[4,5-c]pyrazol-4-yl)propanoate is sourced from PubChem (CID 118970218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).