3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde

C8H9ClF2N2O — CID 153366261

IUPAC3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1nc(Cl)c(C=O)c1C(F)F
InChIInChI=1S/C8H9ClF2N2O/c1-4(2)13-6(8(10)11)5(3-14)7(9)12-13/h3-4,8H,1-2H3
InChIKeyXAZQBBDRWRIJQA-UHFFFAOYSA-N
MW222.62 g/mol
LogP2.87
Rot. Bonds3

About 3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde

3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 153366261) has the molecular formula C8H9ClF2N2O and a molecular weight of 222.62 g/mol. Its IUPAC name is 3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID153366261
Molecular FormulaC8H9ClF2N2O
Molecular Weight222.62 g/mol
Exact Mass222.04
IUPAC Name3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1nc(Cl)c(C=O)c1C(F)F
InChIInChI=1S/C8H9ClF2N2O/c1-4(2)13-6(8(10)11)5(3-14)7(9)12-13/h3-4,8H,1-2H3
InChIKeyXAZQBBDRWRIJQA-UHFFFAOYSA-N
XLogP2.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.62
LogP ≤ 52.87
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 3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde (CID 153366261) is 3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde is CC(C)n1nc(Cl)c(C=O)c1C(F)F.
What is the InChIKey of 3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is XAZQBBDRWRIJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O/c1-4(2)13-6(8(10)11)5(3-14)7(9)12-13/h3-4,8H,1-2H3.
What are the key properties of 3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 222.62 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 153366261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).