3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

C14H18FN5O — CID 107463393

IUPAC3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCc1nn(C)cc1NCc1cccc(/C(N)=N/O)c1F
InChIInChI=1S/C14H18FN5O/c1-3-11-12(8-20(2)18-11)17-7-9-5-4-6-10(13(9)15)14(16)19-21/h4-6,8,17,21H,3,7H2,1-2H3,(H2,16,19)
InChIKeyMIYYKTPAZHQZLF-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.83
Rot. Bonds5

About 3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107463393) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107463393
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCc1nn(C)cc1NCc1cccc(/C(N)=N/O)c1F
InChIInChI=1S/C14H18FN5O/c1-3-11-12(8-20(2)18-11)17-7-9-5-4-6-10(13(9)15)14(16)19-21/h4-6,8,17,21H,3,7H2,1-2H3,(H2,16,19)
InChIKeyMIYYKTPAZHQZLF-UHFFFAOYSA-N
XLogP1.83
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.83
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

2-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 107463376
3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116801
2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
3-[(2,6-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116893
N-[(2-chlorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909171
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
CID 112668970
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
N-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909085
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide
CID 115990211
N-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909034
3-ethyl-1-methyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-amine
CID 103909014
2-fluoro-N'-hydroxy-3-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzenecarboximidamide
CID 107116895

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 107463393) is 3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is CCc1nn(C)cc1NCc1cccc(/C(N)=N/O)c1F.
What is the InChIKey of 3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is MIYYKTPAZHQZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-3-11-12(8-20(2)18-11)17-7-9-5-4-6-10(13(9)15)14(16)19-21/h4-6,8,17,21H,3,7H2,1-2H3,(H2,16,19).
What are the key properties of 3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 291.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107463393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).