3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde

C16H13FN4O — CID 88898838

IUPAC3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C16H13FN4O/c17-14-6-4-12(5-7-14)9-19-16-13(11-22)10-21(20-16)15-3-1-2-8-18-15/h1-8,10-11H,9H2,(H,19,20)
InChIKeyBUJSCRTTYFZMRN-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.83
Rot. Bonds5

About 3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde

3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde (PubChem CID 88898838) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde
PubChem CID88898838
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C16H13FN4O/c17-14-6-4-12(5-7-14)9-19-16-13(11-22)10-21(20-16)15-3-1-2-8-18-15/h1-8,10-11H,9H2,(H,19,20)
InChIKeyBUJSCRTTYFZMRN-UHFFFAOYSA-N
XLogP2.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde (CID 88898838) is 3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccn2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde?
The InChIKey is BUJSCRTTYFZMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c17-14-6-4-12(5-7-14)9-19-16-13(11-22)10-21(20-16)15-3-1-2-8-18-15/h1-8,10-11H,9H2,(H,19,20).
What are the key properties of 3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde?
3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde has a molecular weight of 296.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylamino]-1-pyridin-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 88898838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).