3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde

C14H15FN2O — CID 43141233

IUPAC3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(-c2ccc(F)cc2)cc1C=O
InChIInChI=1S/C14H15FN2O/c1-14(2,3)13-10(9-18)8-17(16-13)12-6-4-11(15)5-7-12/h4-9H,1-3H3
InChIKeyZFRYYPJRXPMDPU-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.12
Rot. Bonds2

About 3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde

3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 43141233) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
PubChem CID43141233
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESCC(C)(C)c1nn(-c2ccc(F)cc2)cc1C=O
InChIInChI=1S/C14H15FN2O/c1-14(2,3)13-10(9-18)8-17(16-13)12-6-4-11(15)5-7-12/h4-9H,1-3H3
InChIKeyZFRYYPJRXPMDPU-UHFFFAOYSA-N
XLogP3.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
CID 165473212
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 1051907
1-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 43324186
1,3-ditert-butylpyrazole-4-carbaldehyde
CID 43141241
3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
CID 143399921
3-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
CID 107354801
1-(4-fluorophenyl)-4-methylpyrazol-3-amine;hydrochloride
CID 170911525
1-(4-fluorophenyl)-4-methylpyrrole-3-carbaldehyde
CID 87481318
1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 139675028
1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 154461777
3-methyl-1-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carbaldehyde
CID 84617595
1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 171826299

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde (CID 43141233) is 3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde is CC(C)(C)c1nn(-c2ccc(F)cc2)cc1C=O.
What is the InChIKey of 3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is ZFRYYPJRXPMDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-14(2,3)13-10(9-18)8-17(16-13)12-6-4-11(15)5-7-12/h4-9H,1-3H3.
What are the key properties of 3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde?
3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 246.28 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-fluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 43141233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).