ethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate

C22H29F2N3O4 — CID 177313161

IUPACethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2cc(F)cc(F)c2)nn1C(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H29F2N3O4/c1-6-30-20(28)19-13-18(11-15-9-16(23)12-17(24)10-15)26-27(19)14(2)7-8-25-21(29)31-22(3,4)5/h9-10,12-14H,6-8,11H2,1-5H3,(H,25,29)
InChIKeyWQMLMMZUGXFKCL-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.40
Rot. Bonds8

About ethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate

ethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate (PubChem CID 177313161) has the molecular formula C22H29F2N3O4 and a molecular weight of 437.49 g/mol. Its IUPAC name is ethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate
PubChem CID177313161
Molecular FormulaC22H29F2N3O4
Molecular Weight437.49 g/mol
Exact Mass437.21
IUPAC Nameethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2cc(F)cc(F)c2)nn1C(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H29F2N3O4/c1-6-30-20(28)19-13-18(11-15-9-16(23)12-17(24)10-15)26-27(19)14(2)7-8-25-21(29)31-22(3,4)5/h9-10,12-14H,6-8,11H2,1-5H3,(H,25,29)
InChIKeyWQMLMMZUGXFKCL-UHFFFAOYSA-N
XLogP4.40
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.40
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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate (CID 177313161) is ethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate is CCOC(=O)c1cc(Cc2cc(F)cc(F)c2)nn1C(C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate?
The InChIKey is WQMLMMZUGXFKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O4/c1-6-30-20(28)19-13-18(11-15-9-16(23)12-17(24)10-15)26-27(19)14(2)7-8-25-21(29)31-22(3,4)5/h9-10,12-14H,6-8,11H2,1-5H3,(H,25,29).
What are the key properties of ethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate?
ethyl 3-[(3,5-difluorophenyl)methyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 4.40, 8 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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 177313161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).