3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde

C8H8F2N2O — CID 118257653

IUPAC3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde
SMILESC=CCn1cc(C=O)c(C(F)F)n1
InChIInChI=1S/C8H8F2N2O/c1-2-3-12-4-6(5-13)7(11-12)8(9)10/h2,4-5,8H,1,3H2
InChIKeyIBQMWSKWMKCMKW-UHFFFAOYSA-N
MW186.16 g/mol
LogP1.82
Rot. Bonds4

About 3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde

3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde (PubChem CID 118257653) has the molecular formula C8H8F2N2O and a molecular weight of 186.16 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde
PubChem CID118257653
Molecular FormulaC8H8F2N2O
Molecular Weight186.16 g/mol
Exact Mass186.06
IUPAC Name3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde
SMILESC=CCn1cc(C=O)c(C(F)F)n1
InChIInChI=1S/C8H8F2N2O/c1-2-3-12-4-6(5-13)7(11-12)8(9)10/h2,4-5,8H,1,3H2
InChIKeyIBQMWSKWMKCMKW-UHFFFAOYSA-N
XLogP1.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde (CID 118257653) is 3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde is C=CCn1cc(C=O)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The InChIKey is IBQMWSKWMKCMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O/c1-2-3-12-4-6(5-13)7(11-12)8(9)10/h2,4-5,8H,1,3H2.
What are the key properties of 3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde has a molecular weight of 186.16 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-prop-2-enylpyrazole-4-carbaldehyde is sourced from PubChem (CID 118257653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).