ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate

C33H43FN4O5 — CID 159125088

IUPACethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)c1nn(Cc2ccc(OC)cc2)c(-c2ccc(F)cc2)c1C(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C33H43FN4O5/c1-10-42-30(39)26(20-37(7)8)28-27(33(5,6)21-35-31(40)43-32(2,3)4)29(23-13-15-24(34)16-14-23)38(36-28)19-22-11-17-25(41-9)18-12-22/h11-18,20H,10,19,21H2,1-9H3,(H,35,40)
InChIKeyKNMAAQMQHTVGNW-UHFFFAOYSA-N
MW594.73 g/mol
LogP6.01
Rot. Bonds11

About ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate

ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate (PubChem CID 159125088) has the molecular formula C33H43FN4O5 and a molecular weight of 594.73 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate
PubChem CID159125088
Molecular FormulaC33H43FN4O5
Molecular Weight594.73 g/mol
Exact Mass594.32
IUPAC Nameethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)c1nn(Cc2ccc(OC)cc2)c(-c2ccc(F)cc2)c1C(C)(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C33H43FN4O5/c1-10-42-30(39)26(20-37(7)8)28-27(33(5,6)21-35-31(40)43-32(2,3)4)29(23-13-15-24(34)16-14-23)38(36-28)19-22-11-17-25(41-9)18-12-22/h11-18,20H,10,19,21H2,1-9H3,(H,35,40)
InChIKeyKNMAAQMQHTVGNW-UHFFFAOYSA-N
XLogP6.01
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate?
The IUPAC name of ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate (CID 159125088) is ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate is CCOC(=O)C(=CN(C)C)c1nn(Cc2ccc(OC)cc2)c(-c2ccc(F)cc2)c1C(C)(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate?
The InChIKey is KNMAAQMQHTVGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN4O5/c1-10-42-30(39)26(20-37(7)8)28-27(33(5,6)21-35-31(40)43-32(2,3)4)29(23-13-15-24(34)16-14-23)38(36-28)19-22-11-17-25(41-9)18-12-22/h11-18,20H,10,19,21H2,1-9H3,(H,35,40).
What are the key properties of ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate?
ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate has a molecular weight of 594.73 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-2-[5-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrazol-3-yl]prop-2-enoate is sourced from PubChem (CID 159125088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).