1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde

C9H11F3N2O — CID 139675413

IUPAC1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
SMILESCCC(C)n1nc(C=O)cc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-3-6(2)14-8(9(10,11)12)4-7(5-15)13-14/h4-6H,3H2,1-2H3
InChIKeyMCMUVFDEZWDWDD-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.69
Rot. Bonds3

About 1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde

1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde (PubChem CID 139675413) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
PubChem CID139675413
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
SMILESCCC(C)n1nc(C=O)cc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-3-6(2)14-8(9(10,11)12)4-7(5-15)13-14/h4-6H,3H2,1-2H3
InChIKeyMCMUVFDEZWDWDD-UHFFFAOYSA-N
XLogP2.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.69
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

1-butan-2-yl-5-methylpyrazole-3-carbaldehyde
CID 139674965
1-heptyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675123
1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139674916
1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675358
1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675317
1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde
CID 61272654
1-(difluoromethyl)-3-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 177049933
1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139675203
1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675375
N-butan-2-yl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521887
[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] formate
CID 143747958
1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde
CID 28842828

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
The IUPAC name of 1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde (CID 139675413) is 1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde is CCC(C)n1nc(C=O)cc1C(F)(F)F.
What is the InChIKey of 1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
The InChIKey is MCMUVFDEZWDWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-3-6(2)14-8(9(10,11)12)4-7(5-15)13-14/h4-6H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde has a molecular weight of 220.19 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 139675413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).