5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde

C11H9ClF2N4O — CID 55127380

IUPAC5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde
SMILESCc1cc(C)nc(-n2nc(C(F)F)c(C=O)c2Cl)n1
InChIInChI=1S/C11H9ClF2N4O/c1-5-3-6(2)16-11(15-5)18-9(12)7(4-19)8(17-18)10(13)14/h3-4,10H,1-2H3
InChIKeyJVTUQINYFRLDSC-UHFFFAOYSA-N
MW286.67 g/mol
LogP2.68
Rot. Bonds3

About 5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde

5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde (PubChem CID 55127380) has the molecular formula C11H9ClF2N4O and a molecular weight of 286.67 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde
PubChem CID55127380
Molecular FormulaC11H9ClF2N4O
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde
SMILESCc1cc(C)nc(-n2nc(C(F)F)c(C=O)c2Cl)n1
InChIInChI=1S/C11H9ClF2N4O/c1-5-3-6(2)16-11(15-5)18-9(12)7(4-19)8(17-18)10(13)14/h3-4,10H,1-2H3
InChIKeyJVTUQINYFRLDSC-UHFFFAOYSA-N
XLogP2.68
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde (CID 55127380) is 5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde is Cc1cc(C)nc(-n2nc(C(F)F)c(C=O)c2Cl)n1.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is JVTUQINYFRLDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N4O/c1-5-3-6(2)16-11(15-5)18-9(12)7(4-19)8(17-18)10(13)14/h3-4,10H,1-2H3.
What are the key properties of 5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde?
5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 286.67 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 55127380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).