3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide

C13H15N5O2 — CID 76928206

IUPAC3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
SMILESCn1cc(CNC(=O)c2cccc(C(N)=NO)c2)cn1
InChIInChI=1S/C13H15N5O2/c1-18-8-9(7-16-18)6-15-13(19)11-4-2-3-10(5-11)12(14)17-20/h2-5,7-8,20H,6H2,1H3,(H2,14,17)(H,15,19)
InChIKeyYKERRZDBCGNZTH-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.44
Rot. Bonds4

About 3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide

3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide (PubChem CID 76928206) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
PubChem CID76928206
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
SMILESCn1cc(CNC(=O)c2cccc(C(N)=NO)c2)cn1
InChIInChI=1S/C13H15N5O2/c1-18-8-9(7-16-18)6-15-13(19)11-4-2-3-10(5-11)12(14)17-20/h2-5,7-8,20H,6H2,1H3,(H2,14,17)(H,15,19)
InChIKeyYKERRZDBCGNZTH-UHFFFAOYSA-N
XLogP0.44
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 78982638
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
3-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375354
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide
CID 76977810
3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide
CID 59959770
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
N-[(1-methylpyrazol-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 47364492
N-[(1-methylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 35523459
N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylimidazole-4-carboxamide
CID 107974233
N'-hydroxy-3-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzenecarboximidamide
CID 103002972
3-hydroxy-4-iodo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 113434699

Frequently Asked Questions

What is the IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide (CID 76928206) is 3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide is Cn1cc(CNC(=O)c2cccc(C(N)=NO)c2)cn1.
What is the InChIKey of 3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The InChIKey is YKERRZDBCGNZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-18-8-9(7-16-18)6-15-13(19)11-4-2-3-10(5-11)12(14)17-20/h2-5,7-8,20H,6H2,1H3,(H2,14,17)(H,15,19).
What are the key properties of 3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide has a molecular weight of 273.30 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 76928206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).