methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate

C31H28BrN3O3 — CID 10940794

IUPACmethyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N(C(=O)Nc2ccc(Br)cc2)N1Cc1ccccc1
InChIInChI=1S/C31H28BrN3O3/c1-38-30(36)29-27(23-13-7-3-8-14-23)28(24-15-9-4-10-16-24)35(34(29)21-22-11-5-2-6-12-22)31(37)33-26-19-17-25(32)18-20-26/h2-20,27-29H,21H2,1H3,(H,33,37)/t27-,28-,29+/m1/s1
InChIKeyAPIHSJCYAYWPIZ-NLDZOOGBSA-N
MW570.49 g/mol
LogP6.78
Rot. Bonds6

About methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate

methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate (PubChem CID 10940794) has the molecular formula C31H28BrN3O3 and a molecular weight of 570.49 g/mol. Its IUPAC name is methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate
PubChem CID10940794
Molecular FormulaC31H28BrN3O3
Molecular Weight570.49 g/mol
Exact Mass569.13
IUPAC Namemethyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N(C(=O)Nc2ccc(Br)cc2)N1Cc1ccccc1
InChIInChI=1S/C31H28BrN3O3/c1-38-30(36)29-27(23-13-7-3-8-14-23)28(24-15-9-4-10-16-24)35(34(29)21-22-11-5-2-6-12-22)31(37)33-26-19-17-25(32)18-20-26/h2-20,27-29H,21H2,1H3,(H,33,37)/t27-,28-,29+/m1/s1
InChIKeyAPIHSJCYAYWPIZ-NLDZOOGBSA-N
XLogP6.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate (CID 10940794) is methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate is COC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N(C(=O)Nc2ccc(Br)cc2)N1Cc1ccccc1.
What is the InChIKey of methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate?
The InChIKey is APIHSJCYAYWPIZ-NLDZOOGBSA-N. The full InChI is InChI=1S/C31H28BrN3O3/c1-38-30(36)29-27(23-13-7-3-8-14-23)28(24-15-9-4-10-16-24)35(34(29)21-22-11-5-2-6-12-22)31(37)33-26-19-17-25(32)18-20-26/h2-20,27-29H,21H2,1H3,(H,33,37)/t27-,28-,29+/m1/s1.
What are the key properties of methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate?
methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate has a molecular weight of 570.49 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5S)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-4,5-diphenylpyrazolidine-3-carboxylate is sourced from PubChem (CID 10940794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).