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

C8H7F5N2O2 — CID 155664185

IUPAC3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)F)c(C=O)c1OCC(F)(F)F
InChIInChI=1S/C8H7F5N2O2/c1-15-7(17-3-8(11,12)13)4(2-16)5(14-15)6(9)10/h2,6H,3H2,1H3
InChIKeyGHJVHYDTPZQYLS-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.11
Rot. Bonds4

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

3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde (PubChem CID 155664185) has the molecular formula C8H7F5N2O2 and a molecular weight of 258.15 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde
PubChem CID155664185
Molecular FormulaC8H7F5N2O2
Molecular Weight258.15 g/mol
Exact Mass258.04
IUPAC Name3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)F)c(C=O)c1OCC(F)(F)F
InChIInChI=1S/C8H7F5N2O2/c1-15-7(17-3-8(11,12)13)4(2-16)5(14-15)6(9)10/h2,6H,3H2,1H3
InChIKeyGHJVHYDTPZQYLS-UHFFFAOYSA-N
XLogP2.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.11
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-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde (CID 155664185) is 3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde is Cn1nc(C(F)F)c(C=O)c1OCC(F)(F)F.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde?
The InChIKey is GHJVHYDTPZQYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O2/c1-15-7(17-3-8(11,12)13)4(2-16)5(14-15)6(9)10/h2,6H,3H2,1H3.
What are the key properties of 3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde?
3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde has a molecular weight of 258.15 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde is sourced from PubChem (CID 155664185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).