3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole

C12H17ClF2N2O — CID 71190457

IUPAC3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole
SMILESCCc1c(C(F)(F)Cl)nn(C2CCCCO2)c1C
InChIInChI=1S/C12H17ClF2N2O/c1-3-9-8(2)17(10-6-4-5-7-18-10)16-11(9)12(13,14)15/h10H,3-7H2,1-2H3
InChIKeyCHFDVCSFVOJUDE-UHFFFAOYSA-N
MW278.73 g/mol
LogP3.74
Rot. Bonds3

About 3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole

3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole (PubChem CID 71190457) has the molecular formula C12H17ClF2N2O and a molecular weight of 278.73 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole
PubChem CID71190457
Molecular FormulaC12H17ClF2N2O
Molecular Weight278.73 g/mol
Exact Mass278.10
IUPAC Name3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole
SMILESCCc1c(C(F)(F)Cl)nn(C2CCCCO2)c1C
InChIInChI=1S/C12H17ClF2N2O/c1-3-9-8(2)17(10-6-4-5-7-18-10)16-11(9)12(13,14)15/h10H,3-7H2,1-2H3
InChIKeyCHFDVCSFVOJUDE-UHFFFAOYSA-N
XLogP3.74
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole?
The IUPAC name of 3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole (CID 71190457) is 3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole is CCc1c(C(F)(F)Cl)nn(C2CCCCO2)c1C.
What is the InChIKey of 3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole?
The InChIKey is CHFDVCSFVOJUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF2N2O/c1-3-9-8(2)17(10-6-4-5-7-18-10)16-11(9)12(13,14)15/h10H,3-7H2,1-2H3.
What are the key properties of 3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole?
3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole has a molecular weight of 278.73 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-4-ethyl-5-methyl-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 71190457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).