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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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).