3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide

C13H16N4O — CID 114274034

IUPAC3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cn2cc(OCC)cn2)c1
InChIInChI=1S/C13H16N4O/c1-2-18-12-7-16-17(9-12)8-10-4-3-5-11(6-10)13(14)15/h3-7,9H,2,8H2,1H3,(H3,14,15)
InChIKeyRKVIEZGQVYJPPW-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.61
Rot. Bonds5

About 3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide

3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide (PubChem CID 114274034) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide
PubChem CID114274034
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cn2cc(OCC)cn2)c1
InChIInChI=1S/C13H16N4O/c1-2-18-12-7-16-17(9-12)8-10-4-3-5-11(6-10)13(14)15/h3-7,9H,2,8H2,1H3,(H3,14,15)
InChIKeyRKVIEZGQVYJPPW-UHFFFAOYSA-N
XLogP1.61
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.61
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'}

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Related Compounds

3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
2-(1-ethylpyrazol-4-yl)oxypyridine-4-carboximidamide
CID 116801525
3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714
3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
CID 19689343
3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 63158889
3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 116800034
3-[(5-chloro-3-pyridinyl)oxymethyl]benzenecarboximidamide
CID 64602541
3-[(4-methoxypyrazol-1-yl)methyl]aniline
CID 138319963
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarboximidamide
CID 107657153
2-(3-ethoxyphenyl)ethanimidamide
CID 4114058
ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10211415
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708310

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide (CID 114274034) is 3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Cn2cc(OCC)cn2)c1.
What is the InChIKey of 3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide?
The InChIKey is RKVIEZGQVYJPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-2-18-12-7-16-17(9-12)8-10-4-3-5-11(6-10)13(14)15/h3-7,9H,2,8H2,1H3,(H3,14,15).
What are the key properties of 3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide?
3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide has a molecular weight of 244.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 114274034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).