ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate

C7H8F2N2O2 — CID 16726262

IUPACethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1C(F)F
InChIInChI=1S/C7H8F2N2O2/c1-2-13-7(12)4-3-10-11-5(4)6(8)9/h3,6H,2H2,1H3,(H,10,11)
InChIKeyXTHPZTBDQIWSFA-UHFFFAOYSA-N
MW190.15 g/mol
LogP1.52
Rot. Bonds3

About ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 16726262) has the molecular formula C7H8F2N2O2 and a molecular weight of 190.15 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID16726262
Molecular FormulaC7H8F2N2O2
Molecular Weight190.15 g/mol
Exact Mass190.06
IUPAC Nameethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1C(F)F
InChIInChI=1S/C7H8F2N2O2/c1-2-13-7(12)4-3-10-11-5(4)6(8)9/h3,6H,2H2,1H3,(H,10,11)
InChIKeyXTHPZTBDQIWSFA-UHFFFAOYSA-N
XLogP1.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate (CID 16726262) is ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is XTHPZTBDQIWSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2/c1-2-13-7(12)4-3-10-11-5(4)6(8)9/h3,6H,2H2,1H3,(H,10,11).
What are the key properties of ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 190.15 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 16726262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).