1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole

C13H13ClF2N2O — CID 90221800

IUPAC1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole
SMILESCc1cc(COC(C)(F)F)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClF2N2O/c1-9-7-11(8-19-13(2,15)16)17-18(9)12-5-3-10(14)4-6-12/h3-7H,8H2,1-2H3
InChIKeyVPXAXXKXFPHBQI-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.96
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole

1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole (PubChem CID 90221800) has the molecular formula C13H13ClF2N2O and a molecular weight of 286.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole
PubChem CID90221800
Molecular FormulaC13H13ClF2N2O
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole
SMILESCc1cc(COC(C)(F)F)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClF2N2O/c1-9-7-11(8-19-13(2,15)16)17-18(9)12-5-3-10(14)4-6-12/h3-7H,8H2,1-2H3
InChIKeyVPXAXXKXFPHBQI-UHFFFAOYSA-N
XLogP3.96
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole?
The IUPAC name of 1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole (CID 90221800) is 1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole is Cc1cc(COC(C)(F)F)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole?
The InChIKey is VPXAXXKXFPHBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O/c1-9-7-11(8-19-13(2,15)16)17-18(9)12-5-3-10(14)4-6-12/h3-7H,8H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole?
1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole has a molecular weight of 286.71 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1,1-difluoroethoxymethyl)-5-methylpyrazole is sourced from PubChem (CID 90221800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).