1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

C18H23N5O2 — CID 96518681

IUPAC1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@H](NC(=O)N[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1cnn(C)c1
InChIInChI=1S/C18H23N5O2/c1-13(15-9-19-22(2)11-15)20-18(25)21-16-8-17(24)23(12-16)10-14-6-4-3-5-7-14/h3-7,9,11,13,16H,8,10,12H2,1-2H3,(H2,20,21,25)/t13-,16+/m0/s1
InChIKeyWIOFTBQWBKWMAF-XJKSGUPXSA-N
MW341.42 g/mol
LogP1.58
Rot. Bonds5

About 1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 96518681) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID96518681
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@H](NC(=O)N[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1cnn(C)c1
InChIInChI=1S/C18H23N5O2/c1-13(15-9-19-22(2)11-15)20-18(25)21-16-8-17(24)23(12-16)10-14-6-4-3-5-7-14/h3-7,9,11,13,16H,8,10,12H2,1-2H3,(H2,20,21,25)/t13-,16+/m0/s1
InChIKeyWIOFTBQWBKWMAF-XJKSGUPXSA-N
XLogP1.58
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 96518681) is 1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is C[C@H](NC(=O)N[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1cnn(C)c1.
What is the InChIKey of 1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is WIOFTBQWBKWMAF-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-13(15-9-19-22(2)11-15)20-18(25)21-16-8-17(24)23(12-16)10-14-6-4-3-5-7-14/h3-7,9,11,13,16H,8,10,12H2,1-2H3,(H2,20,21,25)/t13-,16+/m0/s1.
What are the key properties of 1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 341.42 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 96518681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).