3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde

C9H9F5N2O2 — CID 155664173

IUPAC3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde
SMILESCCn1nc(C(F)F)c(C=O)c1OCC(F)(F)F
InChIInChI=1S/C9H9F5N2O2/c1-2-16-8(18-4-9(12,13)14)5(3-17)6(15-16)7(10)11/h3,7H,2,4H2,1H3
InChIKeyYGHDGONDHBCZQT-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.59
Rot. Bonds5

About 3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde

3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde (PubChem CID 155664173) has the molecular formula C9H9F5N2O2 and a molecular weight of 272.17 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde
PubChem CID155664173
Molecular FormulaC9H9F5N2O2
Molecular Weight272.17 g/mol
Exact Mass272.06
IUPAC Name3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde
SMILESCCn1nc(C(F)F)c(C=O)c1OCC(F)(F)F
InChIInChI=1S/C9H9F5N2O2/c1-2-16-8(18-4-9(12,13)14)5(3-17)6(15-16)7(10)11/h3,7H,2,4H2,1H3
InChIKeyYGHDGONDHBCZQT-UHFFFAOYSA-N
XLogP2.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde (CID 155664173) is 3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde is CCn1nc(C(F)F)c(C=O)c1OCC(F)(F)F.
What is the InChIKey of 3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde?
The InChIKey is YGHDGONDHBCZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N2O2/c1-2-16-8(18-4-9(12,13)14)5(3-17)6(15-16)7(10)11/h3,7H,2,4H2,1H3.
What are the key properties of 3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde?
3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde has a molecular weight of 272.17 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-ethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde is sourced from PubChem (CID 155664173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).