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

C16H12FN3O — CID 63279058

IUPAC1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2cccc(F)c2)nc1-c1ccccn1
InChIInChI=1S/C16H12FN3O/c17-14-5-3-4-12(8-14)9-20-10-13(11-21)16(19-20)15-6-1-2-7-18-15/h1-8,10-11H,9H2
InChIKeyNTNDLHVMXMFUIA-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.94
Rot. Bonds4

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

1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde (PubChem CID 63279058) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde
PubChem CID63279058
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2cccc(F)c2)nc1-c1ccccn1
InChIInChI=1S/C16H12FN3O/c17-14-5-3-4-12(8-14)9-20-10-13(11-21)16(19-20)15-6-1-2-7-18-15/h1-8,10-11H,9H2
InChIKeyNTNDLHVMXMFUIA-UHFFFAOYSA-N
XLogP2.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde (CID 63279058) is 1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde is O=Cc1cn(Cc2cccc(F)c2)nc1-c1ccccn1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde?
The InChIKey is NTNDLHVMXMFUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-14-5-3-4-12(8-14)9-20-10-13(11-21)16(19-20)15-6-1-2-7-18-15/h1-8,10-11H,9H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde?
1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde has a molecular weight of 281.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63279058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).