ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

C9H9ClF4N2O2 — CID 71770249

IUPACethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)nn(C)c1C(F)(F)Cl
InChIInChI=1S/C9H9ClF4N2O2/c1-3-18-8(17)4-5(7(11)12)15-16(2)6(4)9(10,13)14/h7H,3H2,1-2H3
InChIKeyDTOLTVCAWVFXLJ-UHFFFAOYSA-N
MW288.63 g/mol
LogP2.82
Rot. Bonds4

About ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 71770249) has the molecular formula C9H9ClF4N2O2 and a molecular weight of 288.63 g/mol. Its IUPAC name is ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID71770249
Molecular FormulaC9H9ClF4N2O2
Molecular Weight288.63 g/mol
Exact Mass288.03
IUPAC Nameethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)nn(C)c1C(F)(F)Cl
InChIInChI=1S/C9H9ClF4N2O2/c1-3-18-8(17)4-5(7(11)12)15-16(2)6(4)9(10,13)14/h7H,3H2,1-2H3
InChIKeyDTOLTVCAWVFXLJ-UHFFFAOYSA-N
XLogP2.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.63
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 71770249) is ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C(F)F)nn(C)c1C(F)(F)Cl.
What is the InChIKey of ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is DTOLTVCAWVFXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF4N2O2/c1-3-18-8(17)4-5(7(11)12)15-16(2)6(4)9(10,13)14/h7H,3H2,1-2H3.
What are the key properties of ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 288.63 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 71770249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).