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

C25H24BrN3O3 — CID 134984808

IUPACmethyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](c2ccccc2)N(C(=O)Nc2ccc(Br)cc2)N1Cc1ccccc1
InChIInChI=1S/C25H24BrN3O3/c1-32-24(30)23-16-22(19-10-6-3-7-11-19)29(28(23)17-18-8-4-2-5-9-18)25(31)27-21-14-12-20(26)13-15-21/h2-15,22-23H,16-17H2,1H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyRSEUPGFSUPNVEA-DHIUTWEWSA-N
MW494.39 g/mol
LogP5.39
Rot. Bonds5

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

methyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate (PubChem CID 134984808) has the molecular formula C25H24BrN3O3 and a molecular weight of 494.39 g/mol. Its IUPAC name is methyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate
PubChem CID134984808
Molecular FormulaC25H24BrN3O3
Molecular Weight494.39 g/mol
Exact Mass493.10
IUPAC Namemethyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](c2ccccc2)N(C(=O)Nc2ccc(Br)cc2)N1Cc1ccccc1
InChIInChI=1S/C25H24BrN3O3/c1-32-24(30)23-16-22(19-10-6-3-7-11-19)29(28(23)17-18-8-4-2-5-9-18)25(31)27-21-14-12-20(26)13-15-21/h2-15,22-23H,16-17H2,1H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyRSEUPGFSUPNVEA-DHIUTWEWSA-N
XLogP5.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate?
The IUPAC name of methyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate (CID 134984808) is methyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate?
The canonical SMILES for methyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate is COC(=O)[C@H]1C[C@H](c2ccccc2)N(C(=O)Nc2ccc(Br)cc2)N1Cc1ccccc1.
What is the InChIKey of methyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate?
The InChIKey is RSEUPGFSUPNVEA-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H24BrN3O3/c1-32-24(30)23-16-22(19-10-6-3-7-11-19)29(28(23)17-18-8-4-2-5-9-18)25(31)27-21-14-12-20(26)13-15-21/h2-15,22-23H,16-17H2,1H3,(H,27,31)/t22-,23-/m1/s1.
What are the key properties of methyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate?
methyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate has a molecular weight of 494.39 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-2-benzyl-1-[(4-bromophenyl)carbamoyl]-5-phenylpyrazolidine-3-carboxylate is sourced from PubChem (CID 134984808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).