5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde

C14H17FN2O — CID 87774617

IUPAC5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESCCCCC1=NN(C=O)CC1c1ccccc1F
InChIInChI=1S/C14H17FN2O/c1-2-3-8-14-12(9-17(10-18)16-14)11-6-4-5-7-13(11)15/h4-7,10,12H,2-3,8-9H2,1H3
InChIKeyXYSHHJHNLIPONP-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.93
Rot. Bonds5

About 5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde

5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde (PubChem CID 87774617) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde.

Molecular Properties

Compound Name5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde
PubChem CID87774617
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESCCCCC1=NN(C=O)CC1c1ccccc1F
InChIInChI=1S/C14H17FN2O/c1-2-3-8-14-12(9-17(10-18)16-14)11-6-4-5-7-13(11)15/h4-7,10,12H,2-3,8-9H2,1H3
InChIKeyXYSHHJHNLIPONP-UHFFFAOYSA-N
XLogP2.93
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The IUPAC name of 5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde (CID 87774617) is 5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde.
What is the SMILES notation for 5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The canonical SMILES for 5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde is CCCCC1=NN(C=O)CC1c1ccccc1F.
What is the InChIKey of 5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The InChIKey is XYSHHJHNLIPONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-2-3-8-14-12(9-17(10-18)16-14)11-6-4-5-7-13(11)15/h4-7,10,12H,2-3,8-9H2,1H3.
What are the key properties of 5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde?
5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde has a molecular weight of 248.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbaldehyde is sourced from PubChem (CID 87774617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).