5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde

C10H9ClF2N2O — CID 90286803

IUPAC5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde
SMILESC=CCn1nc(C(F)(F)C=C)c(C=O)c1Cl
InChIInChI=1S/C10H9ClF2N2O/c1-3-5-15-9(11)7(6-16)8(14-15)10(12,13)4-2/h3-4,6H,1-2,5H2
InChIKeyKTCRNXDHETWCBV-UHFFFAOYSA-N
MW246.64 g/mol
LogP2.81
Rot. Bonds5

About 5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde

5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde (PubChem CID 90286803) has the molecular formula C10H9ClF2N2O and a molecular weight of 246.64 g/mol. Its IUPAC name is 5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde
PubChem CID90286803
Molecular FormulaC10H9ClF2N2O
Molecular Weight246.64 g/mol
Exact Mass246.04
IUPAC Name5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde
SMILESC=CCn1nc(C(F)(F)C=C)c(C=O)c1Cl
InChIInChI=1S/C10H9ClF2N2O/c1-3-5-15-9(11)7(6-16)8(14-15)10(12,13)4-2/h3-4,6H,1-2,5H2
InChIKeyKTCRNXDHETWCBV-UHFFFAOYSA-N
XLogP2.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.64
LogP ≤ 52.81
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 5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde (CID 90286803) is 5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde is C=CCn1nc(C(F)(F)C=C)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
The InChIKey is KTCRNXDHETWCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2N2O/c1-3-5-15-9(11)7(6-16)8(14-15)10(12,13)4-2/h3-4,6H,1-2,5H2.
What are the key properties of 5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde?
5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde has a molecular weight of 246.64 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(1,1-difluoroprop-2-enyl)-1-prop-2-enylpyrazole-4-carbaldehyde is sourced from PubChem (CID 90286803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).