3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate

C12H14N4O2 — CID 67364195

IUPAC3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate
SMILESC[N+]12C=CN=CC1=C(C1CCN(C(=O)[O-])C1)N=C2
InChIInChI=1S/C12H14N4O2/c1-16-5-3-13-6-10(16)11(14-8-16)9-2-4-15(7-9)12(17)18/h3,5-6,8-9H,2,4,7H2,1H3
InChIKeyNSNXITRMQNYSGP-UHFFFAOYSA-N
MW246.27 g/mol
LogP-0.09
Rot. Bonds1

About 3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate

3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate (PubChem CID 67364195) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate
PubChem CID67364195
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate
SMILESC[N+]12C=CN=CC1=C(C1CCN(C(=O)[O-])C1)N=C2
InChIInChI=1S/C12H14N4O2/c1-16-5-3-13-6-10(16)11(14-8-16)9-2-4-15(7-9)12(17)18/h3,5-6,8-9H,2,4,7H2,1H3
InChIKeyNSNXITRMQNYSGP-UHFFFAOYSA-N
XLogP-0.09
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(tetrazolo[1,5-a]pyrazin-4-ium-4-yl)piperazine-1-carboxylate
CID 67393988
[4-[4-amino-3-(2-pyridin-3-ylethynyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 68710368
1-[4-(3-bromo-4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)piperazin-1-yl]ethanone;methanol
CID 71074953
4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 90311762
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110269232
3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carboxylic acid
CID 91368528
4-oxo-4-(3-phenylpyrrolidin-1-yl)but-2-enoic acid
CID 74894511
4-[4-amino-1-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89389424
cyclobutyl-[3-(2-cyclopropyl-5-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 110198087
1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 95841300
1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110095429
(E)-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 124979520

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate (CID 67364195) is 3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate is C[N+]12C=CN=CC1=C(C1CCN(C(=O)[O-])C1)N=C2.
What is the InChIKey of 3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is NSNXITRMQNYSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-16-5-3-13-6-10(16)11(14-8-16)9-2-4-15(7-9)12(17)18/h3,5-6,8-9H,2,4,7H2,1H3.
What are the key properties of 3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate?
3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 246.27 g/mol, XLogP of -0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazo[1,5-a]pyrazin-4-ium-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67364195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).