ethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate

C12H18F2N2O2 — CID 153291657

IUPACethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)cc1C(C)(C)C
InChIInChI=1S/C12H18F2N2O2/c1-5-18-10(17)7-16-9(12(2,3)4)6-8(15-16)11(13)14/h6,11H,5,7H2,1-4H3
InChIKeyOKPLPCWCQTXSJR-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.68
Rot. Bonds4

About ethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate

ethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate (PubChem CID 153291657) has the molecular formula C12H18F2N2O2 and a molecular weight of 260.28 g/mol. Its IUPAC name is ethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate
PubChem CID153291657
Molecular FormulaC12H18F2N2O2
Molecular Weight260.28 g/mol
Exact Mass260.13
IUPAC Nameethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)cc1C(C)(C)C
InChIInChI=1S/C12H18F2N2O2/c1-5-18-10(17)7-16-9(12(2,3)4)6-8(15-16)11(13)14/h6,11H,5,7H2,1-4H3
InChIKeyOKPLPCWCQTXSJR-UHFFFAOYSA-N
XLogP2.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate (CID 153291657) is ethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)F)cc1C(C)(C)C.
What is the InChIKey of ethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is OKPLPCWCQTXSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2/c1-5-18-10(17)7-16-9(12(2,3)4)6-8(15-16)11(13)14/h6,11H,5,7H2,1-4H3.
What are the key properties of ethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
ethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 260.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-tert-butyl-3-(difluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 153291657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).