ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate

C15H17F2N3O4 — CID 96525670

IUPACethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(=O)N[C@@H](C)c2ccco2)c1C(F)F
InChIInChI=1S/C15H17F2N3O4/c1-3-23-15(22)10-7-18-20(13(10)14(16)17)8-12(21)19-9(2)11-5-4-6-24-11/h4-7,9,14H,3,8H2,1-2H3,(H,19,21)/t9-/m0/s1
InChIKeyXFIKNSWYQUMBBD-VIFPVBQESA-N
MW341.31 g/mol
LogP2.47
Rot. Bonds7

About ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate (PubChem CID 96525670) has the molecular formula C15H17F2N3O4 and a molecular weight of 341.31 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate
PubChem CID96525670
Molecular FormulaC15H17F2N3O4
Molecular Weight341.31 g/mol
Exact Mass341.12
IUPAC Nameethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(=O)N[C@@H](C)c2ccco2)c1C(F)F
InChIInChI=1S/C15H17F2N3O4/c1-3-23-15(22)10-7-18-20(13(10)14(16)17)8-12(21)19-9(2)11-5-4-6-24-11/h4-7,9,14H,3,8H2,1-2H3,(H,19,21)/t9-/m0/s1
InChIKeyXFIKNSWYQUMBBD-VIFPVBQESA-N
XLogP2.47
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate (CID 96525670) is ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(=O)N[C@@H](C)c2ccco2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate?
The InChIKey is XFIKNSWYQUMBBD-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17F2N3O4/c1-3-23-15(22)10-7-18-20(13(10)14(16)17)8-12(21)19-9(2)11-5-4-6-24-11/h4-7,9,14H,3,8H2,1-2H3,(H,19,21)/t9-/m0/s1.
What are the key properties of ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate has a molecular weight of 341.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 96525670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).