5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide

C12H13IN4O — CID 65340287

IUPAC5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cn2cc(I)cn2)ccc1OC
InChIInChI=1S/C12H13IN4O/c1-18-11-3-2-8(4-10(11)12(14)15)6-17-7-9(13)5-16-17/h2-5,7H,6H2,1H3,(H3,14,15)
InChIKeyGXGLRMCVZWUJPQ-UHFFFAOYSA-N
MW356.17 g/mol
LogP1.83
Rot. Bonds4

About 5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide

5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide (PubChem CID 65340287) has the molecular formula C12H13IN4O and a molecular weight of 356.17 g/mol. Its IUPAC name is 5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide
PubChem CID65340287
Molecular FormulaC12H13IN4O
Molecular Weight356.17 g/mol
Exact Mass356.01
IUPAC Name5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cn2cc(I)cn2)ccc1OC
InChIInChI=1S/C12H13IN4O/c1-18-11-3-2-8(4-10(11)12(14)15)6-17-7-9(13)5-16-17/h2-5,7H,6H2,1H3,(H3,14,15)
InChIKeyGXGLRMCVZWUJPQ-UHFFFAOYSA-N
XLogP1.83
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
CID 65340286
5-ethyl-2-methoxybenzenecarboximidamide
CID 82490617
5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzenecarboximidamide
CID 65340377
2-methoxy-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 65340092
2-methoxy-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 65340080
2-methoxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 106790530
5-[(2-ethylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 65338983
4-iodo-1-[(4-methylphenyl)methyl]pyrazole
CID 15942918
5-[(3-ethylmorpholin-4-yl)methyl]-2-methoxybenzenecarboximidamide
CID 65338703
4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790956
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 106790715
5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 83227573

Frequently Asked Questions

What is the IUPAC name of 5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of 5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide (CID 65340287) is 5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for 5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide is [H]/N=C(\N)c1cc(Cn2cc(I)cn2)ccc1OC.
What is the InChIKey of 5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide?
The InChIKey is GXGLRMCVZWUJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O/c1-18-11-3-2-8(4-10(11)12(14)15)6-17-7-9(13)5-16-17/h2-5,7H,6H2,1H3,(H3,14,15).
What are the key properties of 5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide?
5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide has a molecular weight of 356.17 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-iodopyrazol-1-yl)methyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 65340287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).