ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate

C8H8F4N2O2 — CID 71770122

IUPACethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)n[nH]c1C(F)F
InChIInChI=1S/C8H8F4N2O2/c1-2-16-8(15)3-4(6(9)10)13-14-5(3)7(11)12/h6-7H,2H2,1H3,(H,13,14)
InChIKeyUUNLMZUAXCZARB-UHFFFAOYSA-N
MW240.16 g/mol
LogP2.46
Rot. Bonds4

About ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate

ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 71770122) has the molecular formula C8H8F4N2O2 and a molecular weight of 240.16 g/mol. Its IUPAC name is ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID71770122
Molecular FormulaC8H8F4N2O2
Molecular Weight240.16 g/mol
Exact Mass240.05
IUPAC Nameethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)n[nH]c1C(F)F
InChIInChI=1S/C8H8F4N2O2/c1-2-16-8(15)3-4(6(9)10)13-14-5(3)7(11)12/h6-7H,2H2,1H3,(H,13,14)
InChIKeyUUNLMZUAXCZARB-UHFFFAOYSA-N
XLogP2.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.16
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate (CID 71770122) is ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)F)n[nH]c1C(F)F.
What is the InChIKey of ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is UUNLMZUAXCZARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N2O2/c1-2-16-8(15)3-4(6(9)10)13-14-5(3)7(11)12/h6-7H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 240.16 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-bis(difluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 71770122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).