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

C8H7ClF4N2O2 — CID 71770250

IUPACethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)Cl)n[nH]c1C(F)F
InChIInChI=1S/C8H7ClF4N2O2/c1-2-17-7(16)3-4(6(10)11)14-15-5(3)8(9,12)13/h6H,2H2,1H3,(H,14,15)
InChIKeyYHFJULDQDQZKKF-UHFFFAOYSA-N
MW274.60 g/mol
LogP2.81
Rot. Bonds4

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

ethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 71770250) has the molecular formula C8H7ClF4N2O2 and a molecular weight of 274.60 g/mol. Its IUPAC name is ethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID71770250
Molecular FormulaC8H7ClF4N2O2
Molecular Weight274.60 g/mol
Exact Mass274.01
IUPAC Nameethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)Cl)n[nH]c1C(F)F
InChIInChI=1S/C8H7ClF4N2O2/c1-2-17-7(16)3-4(6(10)11)14-15-5(3)8(9,12)13/h6H,2H2,1H3,(H,14,15)
InChIKeyYHFJULDQDQZKKF-UHFFFAOYSA-N
XLogP2.81
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.60
LogP ≤ 52.81
H-Bond Donors ≤ 51
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 ethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate (CID 71770250) is ethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)Cl)n[nH]c1C(F)F.
What is the InChIKey of ethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is YHFJULDQDQZKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF4N2O2/c1-2-17-7(16)3-4(6(10)11)14-15-5(3)8(9,12)13/h6H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 274.60 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[chloro(difluoro)methyl]-5-(difluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 71770250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).