tert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate

C30H38BrN3O5 — CID 58979368

IUPACtert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate
SMILESCc1cc(-c2ccc(Br)cc2)nn1CCOc1ccc(CCC(=O)OC(C)(C)C)c(CNC(=O)OC(C)C)c1
InChIInChI=1S/C30H38BrN3O5/c1-20(2)38-29(36)32-19-24-18-26(13-9-22(24)10-14-28(35)39-30(4,5)6)37-16-15-34-21(3)17-27(33-34)23-7-11-25(31)12-8-23/h7-9,11-13,17-18,20H,10,14-16,19H2,1-6H3,(H,32,36)
InChIKeyYXJOTMNAXATFFG-UHFFFAOYSA-N
MW600.55 g/mol
LogP6.61
Rot. Bonds11

About tert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate

tert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate (PubChem CID 58979368) has the molecular formula C30H38BrN3O5 and a molecular weight of 600.55 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate
PubChem CID58979368
Molecular FormulaC30H38BrN3O5
Molecular Weight600.55 g/mol
Exact Mass599.20
IUPAC Nametert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate
SMILESCc1cc(-c2ccc(Br)cc2)nn1CCOc1ccc(CCC(=O)OC(C)(C)C)c(CNC(=O)OC(C)C)c1
InChIInChI=1S/C30H38BrN3O5/c1-20(2)38-29(36)32-19-24-18-26(13-9-22(24)10-14-28(35)39-30(4,5)6)37-16-15-34-21(3)17-27(33-34)23-7-11-25(31)12-8-23/h7-9,11-13,17-18,20H,10,14-16,19H2,1-6H3,(H,32,36)
InChIKeyYXJOTMNAXATFFG-UHFFFAOYSA-N
XLogP6.61
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.55
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate (CID 58979368) is tert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate is Cc1cc(-c2ccc(Br)cc2)nn1CCOc1ccc(CCC(=O)OC(C)(C)C)c(CNC(=O)OC(C)C)c1.
What is the InChIKey of tert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate?
The InChIKey is YXJOTMNAXATFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN3O5/c1-20(2)38-29(36)32-19-24-18-26(13-9-22(24)10-14-28(35)39-30(4,5)6)37-16-15-34-21(3)17-27(33-34)23-7-11-25(31)12-8-23/h7-9,11-13,17-18,20H,10,14-16,19H2,1-6H3,(H,32,36).
What are the key properties of tert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate?
tert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate has a molecular weight of 600.55 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[3-(4-bromophenyl)-5-methylpyrazol-1-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoate is sourced from PubChem (CID 58979368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).