5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde

C12H9ClF2N2O2 — CID 62318816

IUPAC5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2ccc(F)cc2F)c(Cl)c1C=O
InChIInChI=1S/C12H9ClF2N2O2/c1-19-6-10-8(5-18)12(13)17(16-10)11-3-2-7(14)4-9(11)15/h2-5H,6H2,1H3
InChIKeyINNLRVJXLLGVAK-UHFFFAOYSA-N
MW286.67 g/mol
LogP2.76
Rot. Bonds4

About 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde

5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde (PubChem CID 62318816) has the molecular formula C12H9ClF2N2O2 and a molecular weight of 286.67 g/mol. Its IUPAC name is 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde
PubChem CID62318816
Molecular FormulaC12H9ClF2N2O2
Molecular Weight286.67 g/mol
Exact Mass286.03
IUPAC Name5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2ccc(F)cc2F)c(Cl)c1C=O
InChIInChI=1S/C12H9ClF2N2O2/c1-19-6-10-8(5-18)12(13)17(16-10)11-3-2-7(14)4-9(11)15/h2-5H,6H2,1H3
InChIKeyINNLRVJXLLGVAK-UHFFFAOYSA-N
XLogP2.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde (CID 62318816) is 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde is COCc1nn(-c2ccc(F)cc2F)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde?
The InChIKey is INNLRVJXLLGVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O2/c1-19-6-10-8(5-18)12(13)17(16-10)11-3-2-7(14)4-9(11)15/h2-5H,6H2,1H3.
What are the key properties of 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde?
5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde has a molecular weight of 286.67 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,4-difluorophenyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 62318816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).