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

C6H5F3N2O2 — CID 174914318

IUPAC1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde
SMILESCOn1nc(C(F)(F)F)cc1C=O
InChIInChI=1S/C6H5F3N2O2/c1-13-11-4(3-12)2-5(10-11)6(7,8)9/h2-3H,1H3
InChIKeyORBBXCAOZQTTRQ-UHFFFAOYSA-N
MW194.11 g/mol
LogP0.77
Rot. Bonds2

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

1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde (PubChem CID 174914318) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is 1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde
PubChem CID174914318
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde
SMILESCOn1nc(C(F)(F)F)cc1C=O
InChIInChI=1S/C6H5F3N2O2/c1-13-11-4(3-12)2-5(10-11)6(7,8)9/h2-3H,1H3
InChIKeyORBBXCAOZQTTRQ-UHFFFAOYSA-N
XLogP0.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methoxy-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

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The IUPAC name of 1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde (CID 174914318) is 1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde.
What is the SMILES notation for 1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The canonical SMILES for 1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde is COn1nc(C(F)(F)F)cc1C=O.
What is the InChIKey of 1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The InChIKey is ORBBXCAOZQTTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c1-13-11-4(3-12)2-5(10-11)6(7,8)9/h2-3H,1H3.
What are the key properties of 1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde has a molecular weight of 194.11 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde is sourced from PubChem (CID 174914318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).