5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide

C15H16FN5O — CID 87527800

IUPAC5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1cc(C(=C)/C=C\ON)n(Cc2ccccc2F)n1
InChIInChI=1S/C15H16FN5O/c1-10(6-7-22-19)14-8-13(15(17)18)20-21(14)9-11-4-2-3-5-12(11)16/h2-8H,1,9,19H2,(H3,17,18)/b7-6-
InChIKeyFXEQXOZWRBWKPB-SREVYHEPSA-N
MW301.33 g/mol
LogP1.77
Rot. Bonds6

About 5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide

5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide (PubChem CID 87527800) has the molecular formula C15H16FN5O and a molecular weight of 301.33 g/mol. Its IUPAC name is 5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide.

Molecular Properties

Compound Name5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide
PubChem CID87527800
Molecular FormulaC15H16FN5O
Molecular Weight301.33 g/mol
Exact Mass301.13
IUPAC Name5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1cc(C(=C)/C=C\ON)n(Cc2ccccc2F)n1
InChIInChI=1S/C15H16FN5O/c1-10(6-7-22-19)14-8-13(15(17)18)20-21(14)9-11-4-2-3-5-12(11)16/h2-8H,1,9,19H2,(H3,17,18)/b7-6-
InChIKeyFXEQXOZWRBWKPB-SREVYHEPSA-N
XLogP1.77
TPSA102.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrazole-3-carboximidamide
CID 118962253
1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide
CID 135161179
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
1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
CID 22224479
N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide
CID 154338549
1-benzyl-5-methoxypyrazole-3-carboximidamide
CID 118962272
3-fluoro-4-(indazol-1-ylmethyl)benzenecarboximidamide
CID 62141885
1-[(2-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 137155270
1-[(2-fluorophenyl)methyl]-N-methylidene-5-(1,2-oxazol-3-yl)pyrazole-3-carboximidamide
CID 163980281
4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;methane;methyl 3-cyano-3-isocyano-2,2-dimethylpropanoate
CID 159529398
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide?
The IUPAC name of 5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide (CID 87527800) is 5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide.
What is the SMILES notation for 5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide?
The canonical SMILES for 5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide is [H]/N=C(\N)c1cc(C(=C)/C=C\ON)n(Cc2ccccc2F)n1.
What is the InChIKey of 5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide?
The InChIKey is FXEQXOZWRBWKPB-SREVYHEPSA-N. The full InChI is InChI=1S/C15H16FN5O/c1-10(6-7-22-19)14-8-13(15(17)18)20-21(14)9-11-4-2-3-5-12(11)16/h2-8H,1,9,19H2,(H3,17,18)/b7-6-.
What are the key properties of 5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide?
5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide has a molecular weight of 301.33 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide is sourced from PubChem (CID 87527800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).