(4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide

C22H18BrN3O2 — CID 6956374

IUPAC(4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide
SMILESO=C1NN(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H18BrN3O2/c23-17-11-13-18(14-12-17)24-22(28)26-20(16-9-5-2-6-10-16)19(21(27)25-26)15-7-3-1-4-8-15/h1-14,19-20H,(H,24,28)(H,25,27)/t19-,20-/m1/s1
InChIKeyLMUQHXHWJWQXSD-WOJBJXKFSA-N
MW436.31 g/mol
LogP4.85
Rot. Bonds3

About (4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide

(4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide (PubChem CID 6956374) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is (4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide.

Molecular Properties

Compound Name(4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide
PubChem CID6956374
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC Name(4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide
SMILESO=C1NN(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H18BrN3O2/c23-17-11-13-18(14-12-17)24-22(28)26-20(16-9-5-2-6-10-16)19(21(27)25-26)15-7-3-1-4-8-15/h1-14,19-20H,(H,24,28)(H,25,27)/t19-,20-/m1/s1
InChIKeyLMUQHXHWJWQXSD-WOJBJXKFSA-N
XLogP4.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide?
The IUPAC name of (4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide (CID 6956374) is (4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide.
What is the SMILES notation for (4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide?
The canonical SMILES for (4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide is O=C1NN(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide?
The InChIKey is LMUQHXHWJWQXSD-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c23-17-11-13-18(14-12-17)24-22(28)26-20(16-9-5-2-6-10-16)19(21(27)25-26)15-7-3-1-4-8-15/h1-14,19-20H,(H,24,28)(H,25,27)/t19-,20-/m1/s1.
What are the key properties of (4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide?
(4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide has a molecular weight of 436.31 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N-(4-bromophenyl)-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide is sourced from PubChem (CID 6956374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).