3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C16H15N7O3 — CID 137172773

IUPAC3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCn1ccc(NC(=O)c2cccc(Oc3cnc(C(N)=NO)cn3)c2)n1
InChIInChI=1S/C16H15N7O3/c1-23-6-5-13(21-23)20-16(24)10-3-2-4-11(7-10)26-14-9-18-12(8-19-14)15(17)22-25/h2-9,25H,1H3,(H2,17,22)(H,20,21,24)
InChIKeyMSXXBUFFLLUFAE-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.35
Rot. Bonds5

About 3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 137172773) has the molecular formula C16H15N7O3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID137172773
Molecular FormulaC16H15N7O3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCn1ccc(NC(=O)c2cccc(Oc3cnc(C(N)=NO)cn3)c2)n1
InChIInChI=1S/C16H15N7O3/c1-23-6-5-13(21-23)20-16(24)10-3-2-4-11(7-10)26-14-9-18-12(8-19-14)15(17)22-25/h2-9,25H,1H3,(H2,17,22)(H,20,21,24)
InChIKeyMSXXBUFFLLUFAE-UHFFFAOYSA-N
XLogP1.35
TPSA140.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-methylpyrazol-3-yl)-3-phenoxybenzamide
CID 7614445
ethyl 3-[5-[3-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazin-2-yl]-1,2,4-oxadiazole-5-carboxylate
CID 70935910
3-(5-aminopyrazin-2-yl)oxy-5-hydroxy-N-(1-methylpyrazol-3-yl)benzamide
CID 70914260
5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid
CID 59127139
5-(3-chlorophenoxy)-N-(1-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 166397540
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 142693047
3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 59346898
5-[[2-(hydroxymethyl)-2-methyl-6-[(1-methylpyrazol-3-yl)carbamoyl]-3H-1-benzofuran-4-yl]oxy]-N,N-dimethylpyrazine-2-carboxamide
CID 122178417
5-hydrazinyl-N-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
CID 107377514
3-(methanesulfonamido)-N-(1-methylpyrazol-3-yl)benzamide
CID 37242332
3-amino-4-methoxy-N-(1-methylpyrazol-3-yl)benzamide
CID 60808969
N-(cyclopropylmethyl)-N-[5-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]pyrazin-2-yl]pyrazine-2-carboxamide
CID 53240873

Frequently Asked Questions

What is the IUPAC name of 3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 137172773) is 3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is Cn1ccc(NC(=O)c2cccc(Oc3cnc(C(N)=NO)cn3)c2)n1.
What is the InChIKey of 3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is MSXXBUFFLLUFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O3/c1-23-6-5-13(21-23)20-16(24)10-3-2-4-11(7-10)26-14-9-18-12(8-19-14)15(17)22-25/h2-9,25H,1H3,(H2,17,22)(H,20,21,24).
What are the key properties of 3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 353.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(N'-hydroxycarbamimidoyl)pyrazin-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 137172773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).