4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide

C20H18N5O2+ — CID 87539151

IUPAC4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide
SMILESNC(=O)C1=C2C=NC=C[N+]2(N)C(c2cccc(OCc3ccccc3)c2)=N1
InChIInChI=1S/C20H17N5O2/c21-19(26)18-17-12-23-9-10-25(17,22)20(24-18)15-7-4-8-16(11-15)27-13-14-5-2-1-3-6-14/h1-12H,13,22H2,(H-,21,26)/p+1
InChIKeyMHMKGVKJPSPZBD-UHFFFAOYSA-O
MW360.40 g/mol
LogP1.97
Rot. Bonds5

About 4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide

4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide (PubChem CID 87539151) has the molecular formula C20H18N5O2+ and a molecular weight of 360.40 g/mol. Its IUPAC name is 4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide.

Molecular Properties

Compound Name4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide
PubChem CID87539151
Molecular FormulaC20H18N5O2+
Molecular Weight360.40 g/mol
Exact Mass360.15
IUPAC Name4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide
SMILESNC(=O)C1=C2C=NC=C[N+]2(N)C(c2cccc(OCc3ccccc3)c2)=N1
InChIInChI=1S/C20H17N5O2/c21-19(26)18-17-12-23-9-10-25(17,22)20(24-18)15-7-4-8-16(11-15)27-13-14-5-2-1-3-6-14/h1-12H,13,22H2,(H-,21,26)/p+1
InChIKeyMHMKGVKJPSPZBD-UHFFFAOYSA-O
XLogP1.97
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390899
[3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol
CID 87391179
4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-cyclopropylcyclohexane-1-carboxamide
CID 87391399
1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391716
3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87392014
[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
CID 87391163
3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391283
[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol
CID 87391402
3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391861
N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 87391530
1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391191
1-[3-[(2-methylpyrrolidin-1-yl)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391197

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide?
The IUPAC name of 4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide (CID 87539151) is 4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide.
What is the SMILES notation for 4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide?
The canonical SMILES for 4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide is NC(=O)C1=C2C=NC=C[N+]2(N)C(c2cccc(OCc3ccccc3)c2)=N1.
What is the InChIKey of 4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide?
The InChIKey is MHMKGVKJPSPZBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N5O2/c21-19(26)18-17-12-23-9-10-25(17,22)20(24-18)15-7-4-8-16(11-15)27-13-14-5-2-1-3-6-14/h1-12H,13,22H2,(H-,21,26)/p+1.
What are the key properties of 4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide?
4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide has a molecular weight of 360.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide is sourced from PubChem (CID 87539151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).