1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide

C16H21FN4O — CID 135161179

IUPAC1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1cc(OCCCCC)n(Cc2ccccc2F)n1
InChIInChI=1S/C16H21FN4O/c1-2-3-6-9-22-15-10-14(16(18)19)20-21(15)11-12-7-4-5-8-13(12)17/h4-5,7-8,10H,2-3,6,9,11H2,1H3,(H3,18,19)
InChIKeyFOIAXCYYHGOBMC-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.92
Rot. Bonds8

About 1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide

1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide (PubChem CID 135161179) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide
PubChem CID135161179
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1cc(OCCCCC)n(Cc2ccccc2F)n1
InChIInChI=1S/C16H21FN4O/c1-2-3-6-9-22-15-10-14(16(18)19)20-21(15)11-12-7-4-5-8-13(12)17/h4-5,7-8,10H,2-3,6,9,11H2,1H3,(H3,18,19)
InChIKeyFOIAXCYYHGOBMC-UHFFFAOYSA-N
XLogP2.92
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrazole-3-carboximidamide
CID 118962253
5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide
CID 87527800
1-benzyl-5-methoxypyrazole-3-carboximidamide
CID 118962272
N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide
CID 154338549
4-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carboximidamide;hydrochloride
CID 159463183
5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;hydrochloride
CID 86686151
2-hexoxypyridine-3-carboximidamide
CID 29002899
2-[(2-fluorophenyl)methoxy]pyridine-3-carboximidamide
CID 63937561
6-amino-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one;ethyl 2-amino-2-sulfanylideneacetate;1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide;hydrazine
CID 159232776
diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
CID 142141989
3-(hexoxymethyl)pyridine-2-carboximidamide
CID 62895257

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide (CID 135161179) is 1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide is [H]/N=C(\N)c1cc(OCCCCC)n(Cc2ccccc2F)n1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide?
The InChIKey is FOIAXCYYHGOBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O/c1-2-3-6-9-22-15-10-14(16(18)19)20-21(15)11-12-7-4-5-8-13(12)17/h4-5,7-8,10H,2-3,6,9,11H2,1H3,(H3,18,19).
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide?
1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide has a molecular weight of 304.37 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide is sourced from PubChem (CID 135161179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).