ethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate

C16H22F2N2O4 — CID 146597545

IUPACethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)OC(C)(C)C)c2c1C(C(F)F)CC2
InChIInChI=1S/C16H22F2N2O4/c1-5-23-15(22)13-12-9(14(17)18)6-7-10(12)20(19-13)8-11(21)24-16(2,3)4/h9,14H,5-8H2,1-4H3
InChIKeyKXGNIXONHCLIKV-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.70
Rot. Bonds5

About ethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate

ethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate (PubChem CID 146597545) has the molecular formula C16H22F2N2O4 and a molecular weight of 344.36 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
PubChem CID146597545
Molecular FormulaC16H22F2N2O4
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Nameethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)OC(C)(C)C)c2c1C(C(F)F)CC2
InChIInChI=1S/C16H22F2N2O4/c1-5-23-15(22)13-12-9(14(17)18)6-7-10(12)20(19-13)8-11(21)24-16(2,3)4/h9,14H,5-8H2,1-4H3
InChIKeyKXGNIXONHCLIKV-UHFFFAOYSA-N
XLogP2.70
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate (CID 146597545) is ethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate is CCOC(=O)c1nn(CC(=O)OC(C)(C)C)c2c1C(C(F)F)CC2.
What is the InChIKey of ethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate?
The InChIKey is KXGNIXONHCLIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O4/c1-5-23-15(22)13-12-9(14(17)18)6-7-10(12)20(19-13)8-11(21)24-16(2,3)4/h9,14H,5-8H2,1-4H3.
What are the key properties of ethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate?
ethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate is sourced from PubChem (CID 146597545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).