ethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate

C23H31F2N3O4 — CID 177313146

IUPACethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2cc(F)cc(F)c2)nn1C(CC)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H31F2N3O4/c1-6-19(8-9-26-22(30)32-23(3,4)5)28-20(21(29)31-7-2)14-18(27-28)12-15-10-16(24)13-17(25)11-15/h10-11,13-14,19H,6-9,12H2,1-5H3,(H,26,30)
InChIKeyOLOMMTHUALRZDE-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.79
Rot. Bonds9

About ethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate

ethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate (PubChem CID 177313146) has the molecular formula C23H31F2N3O4 and a molecular weight of 451.51 g/mol. Its IUPAC name is ethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate
PubChem CID177313146
Molecular FormulaC23H31F2N3O4
Molecular Weight451.51 g/mol
Exact Mass451.23
IUPAC Nameethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2cc(F)cc(F)c2)nn1C(CC)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H31F2N3O4/c1-6-19(8-9-26-22(30)32-23(3,4)5)28-20(21(29)31-7-2)14-18(27-28)12-15-10-16(24)13-17(25)11-15/h10-11,13-14,19H,6-9,12H2,1-5H3,(H,26,30)
InChIKeyOLOMMTHUALRZDE-UHFFFAOYSA-N
XLogP4.79
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate (CID 177313146) is ethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate is CCOC(=O)c1cc(Cc2cc(F)cc(F)c2)nn1C(CC)CCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate?
The InChIKey is OLOMMTHUALRZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N3O4/c1-6-19(8-9-26-22(30)32-23(3,4)5)28-20(21(29)31-7-2)14-18(27-28)12-15-10-16(24)13-17(25)11-15/h10-11,13-14,19H,6-9,12H2,1-5H3,(H,26,30).
What are the key properties of ethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate?
ethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate has a molecular weight of 451.51 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,5-difluorophenyl)methyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 177313146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).