ethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate

C20H26FN3O4 — CID 175329776

IUPACethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nn1C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H26FN3O4/c1-6-27-18(25)17-11-16(14-7-9-15(21)10-8-14)23-24(17)13(2)12-22-19(26)28-20(3,4)5/h7-11,13H,6,12H2,1-5H3,(H,22,26)
InChIKeyGVFZDKHINWBOQD-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.95
Rot. Bonds6

About ethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate

ethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate (PubChem CID 175329776) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate
PubChem CID175329776
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Nameethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)nn1C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H26FN3O4/c1-6-27-18(25)17-11-16(14-7-9-15(21)10-8-14)23-24(17)13(2)12-22-19(26)28-20(3,4)5/h7-11,13H,6,12H2,1-5H3,(H,22,26)
InChIKeyGVFZDKHINWBOQD-UHFFFAOYSA-N
XLogP3.95
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate (CID 175329776) is ethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)nn1C(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate?
The InChIKey is GVFZDKHINWBOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-6-27-18(25)17-11-16(14-7-9-15(21)10-8-14)23-24(17)13(2)12-22-19(26)28-20(3,4)5/h7-11,13H,6,12H2,1-5H3,(H,22,26).
What are the key properties of ethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate?
ethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 175329776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).