5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde

C7H6F4N2O — CID 174979088

IUPAC5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)F)n[nH]c1CC(F)F
InChIInChI=1S/C7H6F4N2O/c8-5(9)1-4-3(2-14)6(7(10)11)13-12-4/h2,5,7H,1H2,(H,12,13)
InChIKeyMYLPVXWBVSFLRG-UHFFFAOYSA-N
MW210.13 g/mol
LogP1.97
Rot. Bonds4

About 5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde

5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 174979088) has the molecular formula C7H6F4N2O and a molecular weight of 210.13 g/mol. Its IUPAC name is 5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde
PubChem CID174979088
Molecular FormulaC7H6F4N2O
Molecular Weight210.13 g/mol
Exact Mass210.04
IUPAC Name5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)F)n[nH]c1CC(F)F
InChIInChI=1S/C7H6F4N2O/c8-5(9)1-4-3(2-14)6(7(10)11)13-12-4/h2,5,7H,1H2,(H,12,13)
InChIKeyMYLPVXWBVSFLRG-UHFFFAOYSA-N
XLogP1.97
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.13
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde (CID 174979088) is 5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde is O=Cc1c(C(F)F)n[nH]c1CC(F)F.
What is the InChIKey of 5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is MYLPVXWBVSFLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F4N2O/c8-5(9)1-4-3(2-14)6(7(10)11)13-12-4/h2,5,7H,1H2,(H,12,13).
What are the key properties of 5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde?
5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 210.13 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethyl)-3-(difluoromethyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 174979088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).