tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate

C28H32N4O6 — CID 121479559

IUPACtert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate
SMILESCCOC(=O)C1CN(c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)C(=O)N1Cc1cccc(OC)c1
InChIInChI=1S/C28H32N4O6/c1-6-37-25(33)24-18-30(26(34)31(24)16-19-8-7-9-23(14-19)36-5)22-12-10-20(11-13-22)21-15-29-32(17-21)27(35)38-28(2,3)4/h7-15,17,24H,6,16,18H2,1-5H3
InChIKeySIJXZJOHGFLPSZ-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.72
Rot. Bonds7

About tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate

tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate (PubChem CID 121479559) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate
PubChem CID121479559
Molecular FormulaC28H32N4O6
Molecular Weight520.59 g/mol
Exact Mass520.23
IUPAC Nametert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate
SMILESCCOC(=O)C1CN(c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)C(=O)N1Cc1cccc(OC)c1
InChIInChI=1S/C28H32N4O6/c1-6-37-25(33)24-18-30(26(34)31(24)16-19-8-7-9-23(14-19)36-5)22-12-10-20(11-13-22)21-15-29-32(17-21)27(35)38-28(2,3)4/h7-15,17,24H,6,16,18H2,1-5H3
InChIKeySIJXZJOHGFLPSZ-UHFFFAOYSA-N
XLogP4.72
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate (CID 121479559) is tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate is CCOC(=O)C1CN(c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)C(=O)N1Cc1cccc(OC)c1.
What is the InChIKey of tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate?
The InChIKey is SIJXZJOHGFLPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-6-37-25(33)24-18-30(26(34)31(24)16-19-8-7-9-23(14-19)36-5)22-12-10-20(11-13-22)21-15-29-32(17-21)27(35)38-28(2,3)4/h7-15,17,24H,6,16,18H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-ethoxycarbonyl-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 121479559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).