1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde

C9H9F3N2O — CID 139675203

IUPAC1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
SMILESC=CC(C)n1nc(C(F)(F)F)cc1C=O
InChIInChI=1S/C9H9F3N2O/c1-3-6(2)14-7(5-15)4-8(13-14)9(10,11)12/h3-6H,1H2,2H3
InChIKeyVZLHAQNTQYRXQD-UHFFFAOYSA-N
MW218.18 g/mol
LogP2.46
Rot. Bonds3

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

1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde (PubChem CID 139675203) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
PubChem CID139675203
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
SMILESC=CC(C)n1nc(C(F)(F)F)cc1C=O
InChIInChI=1S/C9H9F3N2O/c1-3-6(2)14-7(5-15)4-8(13-14)9(10,11)12/h3-6H,1H2,2H3
InChIKeyVZLHAQNTQYRXQD-UHFFFAOYSA-N
XLogP2.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 174914318
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylpropanamide
CID 19534633
1-(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139675255
1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139675345
5-chloro-1-(3-methylbutan-2-yl)-3-(trifluoromethyl)pyrazole
CID 130917876
(2S)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7026272
1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675413
5-chloro-1-(1-cyclopropylethyl)-3-(trifluoromethyl)pyrazole
CID 66022849
1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde
CID 175261994
1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139674906
N-cyclopentyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 4772164
2-(4-ethenyl-1,3-thiazol-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
CID 174756092

Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The IUPAC name of 1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde (CID 139675203) is 1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde.
What is the SMILES notation for 1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The canonical SMILES for 1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde is C=CC(C)n1nc(C(F)(F)F)cc1C=O.
What is the InChIKey of 1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The InChIKey is VZLHAQNTQYRXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-3-6(2)14-7(5-15)4-8(13-14)9(10,11)12/h3-6H,1H2,2H3.
What are the key properties of 1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde has a molecular weight of 218.18 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-3-(trifluoromethyl)pyrazole-5-carbaldehyde is sourced from PubChem (CID 139675203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).