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

C9H10F4N2O2 — CID 71770121

IUPACethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)nn(C)c1C(F)F
InChIInChI=1S/C9H10F4N2O2/c1-3-17-9(16)4-5(7(10)11)14-15(2)6(4)8(12)13/h7-8H,3H2,1-2H3
InChIKeyCDWKSLYYFAUSRG-UHFFFAOYSA-N
MW254.18 g/mol
LogP2.47
Rot. Bonds4

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

ethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 71770121) has the molecular formula C9H10F4N2O2 and a molecular weight of 254.18 g/mol. Its IUPAC name is ethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID71770121
Molecular FormulaC9H10F4N2O2
Molecular Weight254.18 g/mol
Exact Mass254.07
IUPAC Nameethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)nn(C)c1C(F)F
InChIInChI=1S/C9H10F4N2O2/c1-3-17-9(16)4-5(7(10)11)14-15(2)6(4)8(12)13/h7-8H,3H2,1-2H3
InChIKeyCDWKSLYYFAUSRG-UHFFFAOYSA-N
XLogP2.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 71770121) is ethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C(F)F)nn(C)c1C(F)F.
What is the InChIKey of ethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is CDWKSLYYFAUSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4N2O2/c1-3-17-9(16)4-5(7(10)11)14-15(2)6(4)8(12)13/h7-8H,3H2,1-2H3.
What are the key properties of ethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate?
ethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 254.18 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 71770121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).