5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde

C8H9ClF2N2O — CID 62880020

IUPAC5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1nc(C(F)F)c(C=O)c1Cl
InChIInChI=1S/C8H9ClF2N2O/c1-2-3-13-7(9)5(4-14)6(12-13)8(10)11/h4,8H,2-3H2,1H3
InChIKeyWJTZMIMEZMAOGO-UHFFFAOYSA-N
MW222.62 g/mol
LogP2.70
Rot. Bonds4

About 5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde

5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde (PubChem CID 62880020) has the molecular formula C8H9ClF2N2O and a molecular weight of 222.62 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde
PubChem CID62880020
Molecular FormulaC8H9ClF2N2O
Molecular Weight222.62 g/mol
Exact Mass222.04
IUPAC Name5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1nc(C(F)F)c(C=O)c1Cl
InChIInChI=1S/C8H9ClF2N2O/c1-2-3-13-7(9)5(4-14)6(12-13)8(10)11/h4,8H,2-3H2,1H3
InChIKeyWJTZMIMEZMAOGO-UHFFFAOYSA-N
XLogP2.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.62
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde (CID 62880020) is 5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde is CCCn1nc(C(F)F)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde?
The InChIKey is WJTZMIMEZMAOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O/c1-2-3-13-7(9)5(4-14)6(12-13)8(10)11/h4,8H,2-3H2,1H3.
What are the key properties of 5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde?
5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde has a molecular weight of 222.62 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 62880020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).