1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde

C9H11F3N2O2 — CID 139675358

IUPAC1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde
SMILESCCCOCn1nc(C=O)cc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-3-16-6-14-8(9(10,11)12)4-7(5-15)13-14/h4-5H,2-3,6H2,1H3
InChIKeyWKLHZCRKIIKFMQ-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.10
Rot. Bonds5

About 1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde

1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde (PubChem CID 139675358) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde
PubChem CID139675358
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde
SMILESCCCOCn1nc(C=O)cc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-3-16-6-14-8(9(10,11)12)4-7(5-15)13-14/h4-5H,2-3,6H2,1H3
InChIKeyWKLHZCRKIIKFMQ-UHFFFAOYSA-N
XLogP2.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675123
1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139674916
1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde
CID 164719027
1-butan-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675413
2-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 177304121
5-(4-chlorophenyl)-1-propylpyrazole-3-carbaldehyde
CID 122476934
[1-methyl-5-(trifluoromethyl)pyrazol-3-yl] formate
CID 143747958
1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675317
1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139675345
1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675375
4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbaldehyde
CID 22018765
1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole
CID 25247795

Frequently Asked Questions

What is the IUPAC name of 1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
The IUPAC name of 1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde (CID 139675358) is 1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde is CCCOCn1nc(C=O)cc1C(F)(F)F.
What is the InChIKey of 1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
The InChIKey is WKLHZCRKIIKFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-2-3-16-6-14-8(9(10,11)12)4-7(5-15)13-14/h4-5H,2-3,6H2,1H3.
What are the key properties of 1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde?
1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde has a molecular weight of 236.19 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propoxymethyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 139675358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).