3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde

C11H11ClF4N4O — CID 158982885

IUPAC3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(C(F)F)n1.Cn1nc(C(F)Cl)cc1F
InChIInChI=1S/C6H6F2N2O.C5H5ClF2N2/c1-10-2-4(3-11)5(9-10)6(7)8;1-10-4(7)2-3(9-10)5(6)8/h2-3,6H,1H3;2,5H,1H3
InChIKeyJPFKAPVOKUMDOA-UHFFFAOYSA-N
MW326.68 g/mol
LogP2.94
Rot. Bonds3

About 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde

3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 158982885) has the molecular formula C11H11ClF4N4O and a molecular weight of 326.68 g/mol. Its IUPAC name is 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
PubChem CID158982885
Molecular FormulaC11H11ClF4N4O
Molecular Weight326.68 g/mol
Exact Mass326.06
IUPAC Name3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(C(F)F)n1.Cn1nc(C(F)Cl)cc1F
InChIInChI=1S/C6H6F2N2O.C5H5ClF2N2/c1-10-2-4(3-11)5(9-10)6(7)8;1-10-4(7)2-3(9-10)5(6)8/h2-3,6H,1H3;2,5H,1H3
InChIKeyJPFKAPVOKUMDOA-UHFFFAOYSA-N
XLogP2.94
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.68
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde (CID 158982885) is 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde is Cn1cc(C=O)c(C(F)F)n1.Cn1nc(C(F)Cl)cc1F.
What is the InChIKey of 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is JPFKAPVOKUMDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O.C5H5ClF2N2/c1-10-2-4(3-11)5(9-10)6(7)8;1-10-4(7)2-3(9-10)5(6)8/h2-3,6H,1H3;2,5H,1H3.
What are the key properties of 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 326.68 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole;3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 158982885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).